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

C12H12F3NO3 — CID 3730733

IUPAC3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCc1cccc(C(CC(=O)O)NC(=O)C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c1-7-3-2-4-8(5-7)9(6-10(17)18)16-11(19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,19)(H,17,18)
InChIKeyMLBPCEJDOPFPJU-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.19
Rot. Bonds4

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

3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 3730733) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID3730733
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCc1cccc(C(CC(=O)O)NC(=O)C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c1-7-3-2-4-8(5-7)9(6-10(17)18)16-11(19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,19)(H,17,18)
InChIKeyMLBPCEJDOPFPJU-UHFFFAOYSA-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

Analyze 3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 7084661
3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
CID 112508722
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
3-(4-methoxyphenyl)-N-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 56689192
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461281
3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid
CID 103804023
3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3764471
(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid
CID 42073733

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 3730733) is 3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is Cc1cccc(C(CC(=O)O)NC(=O)C(F)(F)F)c1.
What is the InChIKey of 3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is MLBPCEJDOPFPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-7-3-2-4-8(5-7)9(6-10(17)18)16-11(19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-(3-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 3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 3730733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).