3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid

C12H9ClFNO2S — CID 79419723

IUPAC3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2cc(Cl)cs2)c1
InChIInChI=1S/C12H9ClFNO2S/c13-8-4-9(18-6-8)5-15-11-3-7(12(16)17)1-2-10(11)14/h1-4,6,15H,5H2,(H,16,17)
InChIKeyJBDPDUPDVJHIRU-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.85
Rot. Bonds4

About 3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid

3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid (PubChem CID 79419723) has the molecular formula C12H9ClFNO2S and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid
PubChem CID79419723
Molecular FormulaC12H9ClFNO2S
Molecular Weight285.73 g/mol
Exact Mass285.00
IUPAC Name3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2cc(Cl)cs2)c1
InChIInChI=1S/C12H9ClFNO2S/c13-8-4-9(18-6-8)5-15-11-3-7(12(16)17)1-2-10(11)14/h1-4,6,15H,5H2,(H,16,17)
InChIKeyJBDPDUPDVJHIRU-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid (CID 79419723) is 3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NCc2cc(Cl)cs2)c1.
What is the InChIKey of 3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid?
The InChIKey is JBDPDUPDVJHIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2S/c13-8-4-9(18-6-8)5-15-11-3-7(12(16)17)1-2-10(11)14/h1-4,6,15H,5H2,(H,16,17).
What are the key properties of 3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid?
3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid has a molecular weight of 285.73 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 79419723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).