5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid

C12H9BrFNO2S — CID 43728012

IUPAC5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(NCc2cc(Br)cs2)ccc1F
InChIInChI=1S/C12H9BrFNO2S/c13-7-3-9(18-6-7)5-15-8-1-2-11(14)10(4-8)12(16)17/h1-4,6,15H,5H2,(H,16,17)
InChIKeyKTZUAVREQPCZIH-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.96
Rot. Bonds4

About 5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid

5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid (PubChem CID 43728012) has the molecular formula C12H9BrFNO2S and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
PubChem CID43728012
Molecular FormulaC12H9BrFNO2S
Molecular Weight330.18 g/mol
Exact Mass328.95
IUPAC Name5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(NCc2cc(Br)cs2)ccc1F
InChIInChI=1S/C12H9BrFNO2S/c13-7-3-9(18-6-7)5-15-8-1-2-11(14)10(4-8)12(16)17/h1-4,6,15H,5H2,(H,16,17)
InChIKeyKTZUAVREQPCZIH-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

4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 115485490
N-[5-[(4-bromothiophen-2-yl)methylamino]-2-fluorophenyl]acetamide
CID 54862670
4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106700156
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 66385758
5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid
CID 54883431
1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone
CID 115586166
2-fluoro-5-(furan-3-ylmethylamino)benzoic acid
CID 63204868
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile
CID 113295715
N-[(4-bromothiophen-2-yl)methyl]naphthalen-2-amine
CID 43680355
5-(2-carboxyethylamino)-2-fluorobenzoic acid
CID 82539644
2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid
CID 81308582

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid (CID 43728012) is 5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid is O=C(O)c1cc(NCc2cc(Br)cs2)ccc1F.
What is the InChIKey of 5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
The InChIKey is KTZUAVREQPCZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S/c13-7-3-9(18-6-7)5-15-8-1-2-11(14)10(4-8)12(16)17/h1-4,6,15H,5H2,(H,16,17).
What are the key properties of 5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
5-[(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 5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 43728012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).