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Molecule
Benzeneacetic Acid, Α-Hydroxy-, (Αr)-(1R,2S)-Compd. With 2-(3,4-Difluorophenyl)Cyclopropanamine (1:1)
CAS: 376608-71-8 · C17H17F2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 376608-71-8
- Molecular Formula
- C17H17F2NO3
- Molecular Mass
- 321.32 g/mol
Identifiers
CAS Registry Number
376608-71-8
SMILES
N[C@@H]1C[C@H]1c1ccc(F)c(F)c1.O=C(O)[C@H](O)c1ccccc1
InChI Key
GUESUQPLVFMJIT-KLTOLQSASA-N
InChI
InChI=1S/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/m01/s1
Names and Synonyms
- Benzeneacetic Acid, Α-Hydroxy-, (Αr)-(1R,2S)-Compd. With 2-(3,4-Difluorophenyl)Cyclopropanamine (1:1) Synonym
- Benzeneacetic acid, α-hydroxy-, (αR)-(1R,2S)-compd. with 2-(3,4-difluorophenyl)cyclopropanamine (1:1) Synonym
- Benzeneacetic acid, α-hydroxy-, (αR)-, compd. with (1R,2S)-2-(3,4-difluorophenyl)cyclopropanamine (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.32 g/mol | CAS Common Chemistry |
| 321.32300000000004 g/mol | RDKit | |
| 321.323 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C=1C=CC=CC1.FC1=CC=C(C=C1F)C2CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/m01/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GUESUQPLVFMJIT-KLTOLQSASA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, α-hydroxy-, (αR)-(1R,2S)-compd. with 2-(3,4-difluorophenyl)cyclopropanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.55000000000001 Ų | RDKit |
| 83.55 Ų | RDKit | |
| LogP | 2.5840000000000005 | RDKit |
| 2.584 | RDKit | |
| Molar Refractivity | 80.72900000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 321.117649844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 321.32 g/mol. Edit any field — others recompute live.
