(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

C12H9F6NO3 — CID 167716256

IUPAC(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F6NO3/c13-11(14,15)7-4-2-1-3-6(7)8(5-9(20)21)19-10(22)12(16,17)18/h1-4,8H,5H2,(H,19,22)(H,20,21)/t8-/m0/s1
InChIKeyYDGFWAHEHXROMD-QMMMGPOBSA-N
MW329.20 g/mol
LogP2.90
Rot. Bonds4

About (3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 167716256) has the molecular formula C12H9F6NO3 and a molecular weight of 329.20 g/mol. Its IUPAC name is (3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID167716256
Molecular FormulaC12H9F6NO3
Molecular Weight329.20 g/mol
Exact Mass329.05
IUPAC Name(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F6NO3/c13-11(14,15)7-4-2-1-3-6(7)8(5-9(20)21)19-10(22)12(16,17)18/h1-4,8H,5H2,(H,19,22)(H,20,21)/t8-/m0/s1
InChIKeyYDGFWAHEHXROMD-QMMMGPOBSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3764471
3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167924267
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
[2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 68646243
3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373
(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 7084661
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 154491929
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 102391267
[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 68646824

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 167716256) is (3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C[C@H](NC(=O)C(F)(F)F)c1ccccc1C(F)(F)F.
What is the InChIKey of (3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is YDGFWAHEHXROMD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H9F6NO3/c13-11(14,15)7-4-2-1-3-6(7)8(5-9(20)21)19-10(22)12(16,17)18/h1-4,8H,5H2,(H,19,22)(H,20,21)/t8-/m0/s1.
What are the key properties of (3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 329.20 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 167716256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).