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(Αs)-2-Amino-5-Chloro-Α-(2-Cyclopropylethynyl)-Α-(Trifluoromethyl)Benzenemethanol
CAS: 209414-27-7 | C13H11ClF3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
209414-27-7
Molecular Formula:
C13H11ClF3NO
Molecular Mass:
289.68 g/mol
Names and Synonyms:
(Αs)-2-Amino-5-Chloro-Α-(2-Cyclopropylethynyl)-Α-(Trifluoromethyl)Benzenemethanol
Benzenemethanol, 2-amino-5-chloro-α-(2-cyclopropylethynyl)-α-(trifluoromethyl)-, (αS)-
Benzenemethanol, 2-amino-5-chloro-α-(cyclopropylethynyl)-α-(trifluoromethyl)-, (αS)-
(αS)-2-Amino-5-chloro-α-(2-cyclopropylethynyl)-α-(trifluoromethyl)benzenemethanol
(αS)-2-Amino-5-chloro-α-(cyclopropylethynyl)-α-(trifluoromethyl)benzenemethanol
(S)-1-(2-Amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopropyl-2-propyn-1-ol
(S)-2-(2-Amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluoro-3-butyn-2-ol
SD 573
(2S)-2-(2-Amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
(2S)-2-(2-Amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
Identifiers:
SMILES:
Nc1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F
InChI:
InChI=1S/C13H11ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2,18H2/t12-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.68 g/mol | CAS Common Chemistry |
| 289.68399999999997 g/mol | RDKit | |
| 289.048126312 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(O)(C#CC1CC1)C2=CC(Cl)=CC=C2N | CAS Common Chemistry |
| InChI | InChI=1S/C13H11ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2,18H2/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KEMUGFRERPPUHB-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | (αS)-2-Amino-5-chloro-α-(2-cyclopropylethynyl)-α-(trifluoromethyl)benzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 3.0855000000000006 | RDKit |
| Molar Refractivity | 66.31620000000001 | RDKit |
