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

C13H16FNO2 — CID 79694518

IUPAC5-(azepan-1-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(N2CCCCCC2)ccc1F
InChIInChI=1S/C13H16FNO2/c14-12-6-5-10(9-11(12)13(16)17)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKeyBJLKZJPIUSVYNC-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.90
Rot. Bonds2

About 5-(azepan-1-yl)-2-fluorobenzoic acid

5-(azepan-1-yl)-2-fluorobenzoic acid (PubChem CID 79694518) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-fluorobenzoic acid
PubChem CID79694518
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name5-(azepan-1-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(N2CCCCCC2)ccc1F
InChIInChI=1S/C13H16FNO2/c14-12-6-5-10(9-11(12)13(16)17)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKeyBJLKZJPIUSVYNC-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

2-fluoro-5-pyrrolidin-1-ylbenzoic acid
CID 15372186
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid
CID 60828020
2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 110452691
2-amino-5-(azepan-1-yl)benzamide
CID 61313055
bis[2-(2,4-difluorophenyl)-4-piperidin-1-ylphenyl]methanone
CID 54039561
5-(3,5-dioxomorpholin-4-yl)-2-fluorobenzoic acid
CID 61326993
1-(4-fluoro-3-iodophenyl)pyrrolidine
CID 168512931
2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 136549310
N-(2-fluoro-5-piperidin-1-ylphenyl)propanamide
CID 110362225
N-(2-fluoro-5-pyrrolidin-1-ylphenyl)cyclohexanecarboxamide
CID 110361783
3-fluoro-2-piperidin-1-ylbenzoic acid
CID 62649816
1-(3-fluoro-4-phenylphenyl)piperidine
CID 126496888

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-fluorobenzoic acid?
The IUPAC name of 5-(azepan-1-yl)-2-fluorobenzoic acid (CID 79694518) is 5-(azepan-1-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(azepan-1-yl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(azepan-1-yl)-2-fluorobenzoic acid is O=C(O)c1cc(N2CCCCCC2)ccc1F.
What is the InChIKey of 5-(azepan-1-yl)-2-fluorobenzoic acid?
The InChIKey is BJLKZJPIUSVYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c14-12-6-5-10(9-11(12)13(16)17)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17).
What are the key properties of 5-(azepan-1-yl)-2-fluorobenzoic acid?
5-(azepan-1-yl)-2-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 5-(azepan-1-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 79694518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).