2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid

C12H14F3NO2 — CID 122592350

IUPAC2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
SMILESCCC(N[C@@H](c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-2-9(11(17)18)16-10(12(13,14)15)8-6-4-3-5-7-8/h3-7,9-10,16H,2H2,1H3,(H,17,18)/t9?,10-/m0/s1
InChIKeyQBBVNRAHPIDAJJ-AXDSSHIGSA-N
MW261.24 g/mol
LogP2.74
Rot. Bonds5

About 2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid

2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid (PubChem CID 122592350) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
PubChem CID122592350
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
SMILESCCC(N[C@@H](c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-2-9(11(17)18)16-10(12(13,14)15)8-6-4-3-5-7-8/h3-7,9-10,16H,2H2,1H3,(H,17,18)/t9?,10-/m0/s1
InChIKeyQBBVNRAHPIDAJJ-AXDSSHIGSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
(2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid
CID 68864758
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
CID 69351071
(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 11579962
2-[(2-methyl-1-phenylpropyl)amino]butanoic acid
CID 113292394
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 57446948
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
CID 70317414
2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide
CID 141417016
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
CID 66972585

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid?
The IUPAC name of 2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid (CID 122592350) is 2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for 2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for 2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid is CCC(N[C@@H](c1ccccc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid?
The InChIKey is QBBVNRAHPIDAJJ-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-9(11(17)18)16-10(12(13,14)15)8-6-4-3-5-7-8/h3-7,9-10,16H,2H2,1H3,(H,17,18)/t9?,10-/m0/s1.
What are the key properties of 2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid?
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 122592350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).