2-(azepan-1-yl)-4-fluorobenzoic acid

C13H16FNO2 — CID 79686942

IUPAC2-(azepan-1-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1N1CCCCCC1
InChIInChI=1S/C13H16FNO2/c14-10-5-6-11(13(16)17)12(9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKeyKJDFIRWDNBQWHN-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.90
Rot. Bonds2

About 2-(azepan-1-yl)-4-fluorobenzoic acid

2-(azepan-1-yl)-4-fluorobenzoic acid (PubChem CID 79686942) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-fluorobenzoic acid
PubChem CID79686942
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name2-(azepan-1-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1N1CCCCCC1
InChIInChI=1S/C13H16FNO2/c14-10-5-6-11(13(16)17)12(9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKeyKJDFIRWDNBQWHN-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2-bromo-5-fluorophenyl)azepane
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4-fluoro-2-(2-oxoimidazolidin-1-yl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-fluorobenzoic acid?
The IUPAC name of 2-(azepan-1-yl)-4-fluorobenzoic acid (CID 79686942) is 2-(azepan-1-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(azepan-1-yl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-4-fluorobenzoic acid?
The InChIKey is KJDFIRWDNBQWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c14-10-5-6-11(13(16)17)12(9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17).
What are the key properties of 2-(azepan-1-yl)-4-fluorobenzoic acid?
2-(azepan-1-yl)-4-fluorobenzoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 79686942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).