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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-3,4-Difluoro-L-Phenylalanine
CAS: 198560-43-9 · C24H19F2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 198560-43-9
- Molecular Formula
- C24H19F2NO4
- Molecular Mass
- 423.42 g/mol
Identifiers
CAS Registry Number
198560-43-9
SMILES
O=C(O)[C@H](Cc1ccc(F)c(F)c1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
IHSYIDJNVXPQRM-QFIPXVFZSA-N
InChI
InChI=1S/C24H19F2NO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m0/s1
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-3,4-Difluoro-L-Phenylalanine Systematic Name
- L-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3,4-difluoro- Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3,4-difluoro-L-phenylalanine Synonym
- Fmoc-Phe(3,4-F2)-OH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 423.42 g/mol | CAS Common Chemistry |
| 423.41500000000013 g/mol | RDKit | |
| 423.415 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CC=C(F)C(F)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H19F2NO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IHSYIDJNVXPQRM-QFIPXVFZSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3,4-difluoro-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.703600000000003 | RDKit |
| 4.7036 | RDKit | |
| Molar Refractivity | 111.22260000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 423.128214528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 423.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H19F2NO4.
