3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid

C12H15BrFNO2 — CID 79701588

IUPAC3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1cc(F)cc(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrFNO2/c1-8(12(16)17)6-15(2)7-9-3-10(13)5-11(14)4-9/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyTYFRDWHELGQVEE-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.74
Rot. Bonds5

About 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid

3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 79701588) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID79701588
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1cc(F)cc(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrFNO2/c1-8(12(16)17)6-15(2)7-9-3-10(13)5-11(14)4-9/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyTYFRDWHELGQVEE-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic 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

3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046994
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpropan-1-amine
CID 80666711
3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
CID 104800316
4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid
CID 79701722
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
N'-[(3-bromo-5-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79706521
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
N'-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 79706916
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid
CID 122036879
3-[[3-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N,2-dimethylpropanamide
CID 106914891
N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpentan-3-amine
CID 79706560

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid (CID 79701588) is 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1cc(F)cc(Br)c1)C(=O)O.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is TYFRDWHELGQVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-8(12(16)17)6-15(2)7-9-3-10(13)5-11(14)4-9/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 304.16 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 79701588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).