3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid

C15H21FN2O2 — CID 65074475

IUPAC3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid
SMILESCCN1CCCC(Nc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C15H21FN2O2/c1-2-18-8-3-4-12(7-9-18)17-14-10-11(15(19)20)5-6-13(14)16/h5-6,10,12,17H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyQDLXSSCGXDOGQX-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.81
Rot. Bonds4

About 3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid

3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid (PubChem CID 65074475) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid
PubChem CID65074475
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid
SMILESCCN1CCCC(Nc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C15H21FN2O2/c1-2-18-8-3-4-12(7-9-18)17-14-10-11(15(19)20)5-6-13(14)16/h5-6,10,12,17H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyQDLXSSCGXDOGQX-UHFFFAOYSA-N
XLogP2.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromo-2-fluorophenyl)-1-ethylazepan-4-amine
CID 65074592
4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid
CID 65074474
5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid
CID 65074426
4-chloro-3-[(1-ethylazepan-4-yl)amino]benzamide
CID 65074007
4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid
CID 65086823
1-ethyl-N-(4-fluoro-2-methylphenyl)azepan-4-amine
CID 65072745
1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine
CID 65073343
1-ethyl-N-(2,4,5-trifluorophenyl)piperidin-4-amine
CID 62816568
N-(2,6-difluorophenyl)-1-ethylazepan-4-amine
CID 65074729
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid
CID 61478265
N-(2-ethoxy-4-fluorophenyl)-1-ethylazepan-4-amine
CID 65074721

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid (CID 65074475) is 3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid is CCN1CCCC(Nc2cc(C(=O)O)ccc2F)CC1.
What is the InChIKey of 3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid?
The InChIKey is QDLXSSCGXDOGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-2-18-8-3-4-12(7-9-18)17-14-10-11(15(19)20)5-6-13(14)16/h5-6,10,12,17H,2-4,7-9H2,1H3,(H,19,20).
What are the key properties of 3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid?
3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 65074475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).