3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid

C12H12F3NO4 — CID 60988631

IUPAC3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4/c1-16(7-6-10(17)18)11(19)8-2-4-9(5-3-8)20-12(13,14)15/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyRTCJSGHVAADIDC-UHFFFAOYSA-N
MW291.22 g/mol
LogP2.13
Rot. Bonds5

About 3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid

3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid (PubChem CID 60988631) has the molecular formula C12H12F3NO4 and a molecular weight of 291.22 g/mol. Its IUPAC name is 3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
PubChem CID60988631
Molecular FormulaC12H12F3NO4
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC Name3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4/c1-16(7-6-10(17)18)11(19)8-2-4-9(5-3-8)20-12(13,14)15/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyRTCJSGHVAADIDC-UHFFFAOYSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 119207584
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
CID 122019413
3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid
CID 59529529
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
3-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]propanoic acid
CID 60989210
N,N-ditert-butyl-4-(trifluoromethoxy)benzamide
CID 59614232
methyl 3-[(4-methoxybenzoyl)-methylamino]propanoate
CID 54980118
5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid
CID 135073601
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethoxy)benzamide
CID 4845703
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid (CID 60988631) is 3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid?
The InChIKey is RTCJSGHVAADIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-16(7-6-10(17)18)11(19)8-2-4-9(5-3-8)20-12(13,14)15/h2-5H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid?
3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid has a molecular weight of 291.22 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 60988631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).