3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid

C12H14F3NO2 — CID 106463355

IUPAC3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
SMILESCC(C)C(NCc1cc(F)c(F)cc1F)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-6(2)11(12(17)18)16-5-7-3-9(14)10(15)4-8(7)13/h3-4,6,11,16H,5H2,1-2H3,(H,17,18)
InChIKeyLMVWFKNUEJHKLB-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.30
Rot. Bonds5

About 3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid

3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid (PubChem CID 106463355) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
PubChem CID106463355
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
SMILESCC(C)C(NCc1cc(F)c(F)cc1F)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-6(2)11(12(17)18)16-5-7-3-9(14)10(15)4-8(7)13/h3-4,6,11,16H,5H2,1-2H3,(H,17,18)
InChIKeyLMVWFKNUEJHKLB-UHFFFAOYSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic 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

(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120510673
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine
CID 114202121
N,N-dimethyl-2-[(2,4,5-trifluorophenyl)methylamino]propanamide
CID 103792586
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid (CID 106463355) is 3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid is CC(C)C(NCc1cc(F)c(F)cc1F)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid?
The InChIKey is LMVWFKNUEJHKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-6(2)11(12(17)18)16-5-7-3-9(14)10(15)4-8(7)13/h3-4,6,11,16H,5H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid?
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid is sourced from PubChem (CID 106463355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).