4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid

C14H19BrFNO2 — CID 174605975

IUPAC4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid
SMILESCC(NCc1ccc(F)c(Br)c1)C(C)(C)CC(=O)O
InChIInChI=1S/C14H19BrFNO2/c1-9(14(2,3)7-13(18)19)17-8-10-4-5-12(16)11(15)6-10/h4-6,9,17H,7-8H2,1-3H3,(H,18,19)
InChIKeyHTUSLZUBDGVPHN-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.57
Rot. Bonds6

About 4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid

4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid (PubChem CID 174605975) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid
PubChem CID174605975
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Name4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid
SMILESCC(NCc1ccc(F)c(Br)c1)C(C)(C)CC(=O)O
InChIInChI=1S/C14H19BrFNO2/c1-9(14(2,3)7-13(18)19)17-8-10-4-5-12(16)11(15)6-10/h4-6,9,17H,7-8H2,1-3H3,(H,18,19)
InChIKeyHTUSLZUBDGVPHN-UHFFFAOYSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic 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-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
2-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124785
(2S,3S)-2-[(3-bromo-4-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 120510431
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide
CID 43221804
3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol
CID 115866672
1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 107859065
N-[(3-bromo-4-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 43371868
2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 61246252
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-bromophenyl)propan-2-amine
CID 43695878
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid (CID 174605975) is 4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid is CC(NCc1ccc(F)c(Br)c1)C(C)(C)CC(=O)O.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid?
The InChIKey is HTUSLZUBDGVPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-9(14(2,3)7-13(18)19)17-8-10-4-5-12(16)11(15)6-10/h4-6,9,17H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid?
4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid has a molecular weight of 332.21 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid is sourced from PubChem (CID 174605975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).