2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid

C13H17ClFNO2 — CID 114489048

IUPAC2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-3-7-13(2,12(17)18)16-8-9-5-4-6-10(14)11(9)15/h4-6,16H,3,7-8H2,1-2H3,(H,17,18)
InChIKeySVUMBZIXZOBBMM-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.21
Rot. Bonds6

About 2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid

2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid (PubChem CID 114489048) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid
PubChem CID114489048
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-3-7-13(2,12(17)18)16-8-9-5-4-6-10(14)11(9)15/h4-6,16H,3,7-8H2,1-2H3,(H,17,18)
InChIKeySVUMBZIXZOBBMM-UHFFFAOYSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic 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

2-[(4-fluoro-2-methylphenyl)methylamino]-2-methylpentanoic acid
CID 65055742
2-[(2-ethoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619758
2-methyl-2-(quinolin-8-ylmethylamino)pentanoic acid
CID 43619541
2-[(7-ethyl-1H-indol-3-yl)methylamino]-2-methylpentanoic acid
CID 65055782
2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid
CID 65055884
2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 64770461
2-methyl-2-[(3-methylphenyl)methylamino]pentanoic acid
CID 43619529
N-[(3-chloro-2-fluorophenyl)methyl]pentanamide
CID 156569845
2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid
CID 83240281
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid
CID 43619420
4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol
CID 102857067
N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine
CID 102858809

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid (CID 114489048) is 2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid is CCCC(C)(NCc1cccc(Cl)c1F)C(=O)O.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid?
The InChIKey is SVUMBZIXZOBBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-3-7-13(2,12(17)18)16-8-9-5-4-6-10(14)11(9)15/h4-6,16H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid?
2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid has a molecular weight of 273.73 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid is sourced from PubChem (CID 114489048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).