5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid

C15H21FN2O2 — CID 65074426

IUPAC5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid
SMILESCCN1CCCC(Nc2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C15H21FN2O2/c1-2-18-8-3-4-11(7-9-18)17-12-5-6-14(16)13(10-12)15(19)20/h5-6,10-11,17H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyCRUMIFFFFMTNKS-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.81
Rot. Bonds4

About 5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid

5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid (PubChem CID 65074426) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid
PubChem CID65074426
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid
SMILESCCN1CCCC(Nc2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C15H21FN2O2/c1-2-18-8-3-4-11(7-9-18)17-12-5-6-14(16)13(10-12)15(19)20/h5-6,10-11,17H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyCRUMIFFFFMTNKS-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

2-chloro-5-[(1-ethylpiperidin-4-yl)amino]benzoic acid
CID 43736226
3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid
CID 65074475
5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid
CID 65084402
2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid
CID 82539355
1-ethyl-N-(4-fluoro-3-nitrophenyl)piperidin-4-amine
CID 43719257
2-[4-[(1-ethylazepan-4-yl)amino]phenyl]-N-methylacetamide
CID 65074416
5-[(1-ethylpiperidin-4-yl)amino]-2-fluorobenzonitrile
CID 62315553
N-(5-bromo-2-fluorophenyl)-1-ethylazepan-4-amine
CID 65074592
1-ethyl-N-(4-iodophenyl)azepan-4-amine
CID 65073993
N-(3-bromo-4-fluorophenyl)-1-propylazepan-4-amine
CID 104775951
N-(4-bromo-3-chlorophenyl)-1-ethylazepan-4-amine
CID 107619168
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
CID 63922414

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid (CID 65074426) is 5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid is CCN1CCCC(Nc2ccc(F)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid?
The InChIKey is CRUMIFFFFMTNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-2-18-8-3-4-11(7-9-18)17-12-5-6-14(16)13(10-12)15(19)20/h5-6,10-11,17H,2-4,7-9H2,1H3,(H,19,20).
What are the key properties of 5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid?
5-[(1-ethylazepan-4-yl)amino]-2-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 5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 65074426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).