(2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid

C17H15ClF3NO2 — CID 68864758

IUPAC(2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1Cl)NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H15ClF3NO2/c18-13-9-5-4-8-12(13)10-14(16(23)24)22-15(17(19,20)21)11-6-2-1-3-7-11/h1-9,14-15,22H,10H2,(H,23,24)/t14-,15?/m0/s1
InChIKeyRBCWYXARWBBDAT-MLCCFXAWSA-N
MW357.76 g/mol
LogP4.23
Rot. Bonds6

About (2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid

(2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid (PubChem CID 68864758) has the molecular formula C17H15ClF3NO2 and a molecular weight of 357.76 g/mol. Its IUPAC name is (2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid
PubChem CID68864758
Molecular FormulaC17H15ClF3NO2
Molecular Weight357.76 g/mol
Exact Mass357.07
IUPAC Name(2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1Cl)NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H15ClF3NO2/c18-13-9-5-4-8-12(13)10-14(16(23)24)22-15(17(19,20)21)11-6-2-1-3-7-11/h1-9,14-15,22H,10H2,(H,23,24)/t14-,15?/m0/s1
InChIKeyRBCWYXARWBBDAT-MLCCFXAWSA-N
XLogP4.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
2,6-dichloro-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
CID 142643393
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
CID 69351071
2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid
CID 152601846
2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 11579962
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
CID 70317414

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid (CID 68864758) is (2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1Cl)NC(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid?
The InChIKey is RBCWYXARWBBDAT-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H15ClF3NO2/c18-13-9-5-4-8-12(13)10-14(16(23)24)22-15(17(19,20)21)11-6-2-1-3-7-11/h1-9,14-15,22H,10H2,(H,23,24)/t14-,15?/m0/s1.
What are the key properties of (2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid?
(2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid has a molecular weight of 357.76 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 68864758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).