2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H13BrF3NO3 — CID 79788704

IUPAC2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCOc1ccc(CNC(C)(C(=O)O)C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3NO3/c1-11(10(18)19,12(14,15)16)17-6-7-3-4-9(20-2)8(13)5-7/h3-5,17H,6H2,1-2H3,(H,18,19)
InChIKeyKKPNHXQXMFJKMN-UHFFFAOYSA-N
MW356.14 g/mol
LogP2.95
Rot. Bonds5

About 2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788704) has the molecular formula C12H13BrF3NO3 and a molecular weight of 356.14 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788704
Molecular FormulaC12H13BrF3NO3
Molecular Weight356.14 g/mol
Exact Mass355.00
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCOc1ccc(CNC(C)(C(=O)O)C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3NO3/c1-11(10(18)19,12(14,15)16)17-6-7-3-4-9(20-2)8(13)5-7/h3-5,17H,6H2,1-2H3,(H,18,19)
InChIKeyKKPNHXQXMFJKMN-UHFFFAOYSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-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

3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid
CID 79789915
3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 111469026
3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 79790952
2-[(4-chlorophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790760
2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol
CID 111977072
N-[(3-bromo-4-methoxyphenyl)methyl]propanamide
CID 110780657
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149674
3-[(3-bromo-4-methoxyphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 103824276
2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
CID 43774574
3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265256
2-[(3-bromo-4-methoxyphenyl)methylamino]oxyacetamide
CID 112672945

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788704) is 2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is COc1ccc(CNC(C)(C(=O)O)C(F)(F)F)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is KKPNHXQXMFJKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3/c1-11(10(18)19,12(14,15)16)17-6-7-3-4-9(20-2)8(13)5-7/h3-5,17H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 356.14 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).