2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride

C11H11ClF3NO3 — CID 131874843

IUPAC2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
SMILESCl.NC(CC(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H10F3NO3.ClH/c12-11(13,14)7-3-1-6(2-4-7)9(16)5-8(15)10(17)18;/h1-4,8H,5,15H2,(H,17,18);1H
InChIKeyRWSDFECBEHHCQY-UHFFFAOYSA-N
MW297.66 g/mol
LogP2.11
Rot. Bonds4

About 2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride

2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride (PubChem CID 131874843) has the molecular formula C11H11ClF3NO3 and a molecular weight of 297.66 g/mol. Its IUPAC name is 2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
PubChem CID131874843
Molecular FormulaC11H11ClF3NO3
Molecular Weight297.66 g/mol
Exact Mass297.04
IUPAC Name2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
SMILESCl.NC(CC(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H10F3NO3.ClH/c12-11(13,14)7-3-1-6(2-4-7)9(16)5-8(15)10(17)18;/h1-4,8H,5,15H2,(H,17,18);1H
InChIKeyRWSDFECBEHHCQY-UHFFFAOYSA-N
XLogP2.11
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride 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

(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 106702862
(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
CID 11120288
(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 720517
(3R)-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 101378731
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid
CID 25107037
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
CID 175394574
CID 175394574
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
(2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
CID 158167132

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride?
The IUPAC name of 2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride (CID 131874843) is 2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride?
The canonical SMILES for 2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride is Cl.NC(CC(=O)c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride?
The InChIKey is RWSDFECBEHHCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3.ClH/c12-11(13,14)7-3-1-6(2-4-7)9(16)5-8(15)10(17)18;/h1-4,8H,5,15H2,(H,17,18);1H.
What are the key properties of 2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride?
2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride has a molecular weight of 297.66 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride is sourced from PubChem (CID 131874843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).