4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid

C12H9BrFNO2S — CID 115485490

IUPAC4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NCc2cc(Br)cs2)cc1F
InChIInChI=1S/C12H9BrFNO2S/c13-7-3-9(18-6-7)5-15-8-1-2-10(12(16)17)11(14)4-8/h1-4,6,15H,5H2,(H,16,17)
InChIKeyDZMJTTAUWHROPE-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.96
Rot. Bonds4

About 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid

4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid (PubChem CID 115485490) has the molecular formula C12H9BrFNO2S and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
PubChem CID115485490
Molecular FormulaC12H9BrFNO2S
Molecular Weight330.18 g/mol
Exact Mass328.95
IUPAC Name4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NCc2cc(Br)cs2)cc1F
InChIInChI=1S/C12H9BrFNO2S/c13-7-3-9(18-6-7)5-15-8-1-2-10(12(16)17)11(14)4-8/h1-4,6,15H,5H2,(H,16,17)
InChIKeyDZMJTTAUWHROPE-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 43728012
4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106700156
N-[5-[(4-bromothiophen-2-yl)methylamino]-2-fluorophenyl]acetamide
CID 54862670
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile
CID 113295715
2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 115485203
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 106699183
1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone
CID 115586166
2-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 43714168
2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid
CID 81308582
4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 81244388
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid (CID 115485490) is 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid is O=C(O)c1ccc(NCc2cc(Br)cs2)cc1F.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
The InChIKey is DZMJTTAUWHROPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S/c13-7-3-9(18-6-7)5-15-8-1-2-10(12(16)17)11(14)4-8/h1-4,6,15H,5H2,(H,16,17).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid has a molecular weight of 330.18 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 115485490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).