(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C12H12F3NO3 — CID 7084661

IUPAC(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO3/c1-7-2-4-8(5-3-7)9(6-10(17)18)16-11(19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,19)(H,17,18)/t9-/m1/s1
InChIKeyJWJQZMWJJAIQBA-SECBINFHSA-N
MW275.23 g/mol
LogP2.19
Rot. Bonds4

About (3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 7084661) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is (3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID7084661
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO3/c1-7-2-4-8(5-3-7)9(6-10(17)18)16-11(19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,19)(H,17,18)/t9-/m1/s1
InChIKeyJWJQZMWJJAIQBA-SECBINFHSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
(3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 7009520
(3S)-3-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 7014996
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid
CID 103804023
N-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]acetamide
CID 129412239
(3R)-3-(4-methylphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 9429721
(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167716256
2,2,2-trifluoro-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 62733543

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of (3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 7084661) is (3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for (3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is Cc1ccc([C@@H](CC(=O)O)NC(=O)C(F)(F)F)cc1.
What is the InChIKey of (3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is JWJQZMWJJAIQBA-SECBINFHSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-7-2-4-8(5-3-7)9(6-10(17)18)16-11(19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,19)(H,17,18)/t9-/m1/s1.
What are the key properties of (3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 7084661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).