3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid

C16H15BrFNO2 — CID 82787749

IUPAC3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid
SMILESCc1ccc(C(C)Nc2ccc(C(=O)O)cc2Br)cc1F
InChIInChI=1S/C16H15BrFNO2/c1-9-3-4-11(8-14(9)18)10(2)19-15-6-5-12(16(20)21)7-13(15)17/h3-8,10,19H,1-2H3,(H,20,21)
InChIKeySMRFWGBUWZOZAN-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.77
Rot. Bonds4

About 3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid

3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid (PubChem CID 82787749) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid
PubChem CID82787749
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid
SMILESCc1ccc(C(C)Nc2ccc(C(=O)O)cc2Br)cc1F
InChIInChI=1S/C16H15BrFNO2/c1-9-3-4-11(8-14(9)18)10(2)19-15-6-5-12(16(20)21)7-13(15)17/h3-8,10,19H,1-2H3,(H,20,21)
InChIKeySMRFWGBUWZOZAN-UHFFFAOYSA-N
XLogP4.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic 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-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 82801715
3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
CID 82800677
2-bromo-5-chloro-N-[1-(3-fluoro-4-methylphenyl)ethyl]aniline
CID 81271462
4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid
CID 43736128
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 82801714
2,3,5,6-tetrafluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]aniline
CID 107643680
4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
CID 82963526
3-fluoro-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 66195091
2-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylaniline
CID 43757717
4-methyl-3-[1-(3-methylphenyl)ethylamino]benzoic acid
CID 43787480
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 82800377

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid (CID 82787749) is 3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid is Cc1ccc(C(C)Nc2ccc(C(=O)O)cc2Br)cc1F.
What is the InChIKey of 3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid?
The InChIKey is SMRFWGBUWZOZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-9-3-4-11(8-14(9)18)10(2)19-15-6-5-12(16(20)21)7-13(15)17/h3-8,10,19H,1-2H3,(H,20,21).
What are the key properties of 3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid?
3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid has a molecular weight of 352.20 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 82787749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).