1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid

C16H22FNO2 — CID 65069857

IUPAC1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid
SMILESCCC(c1ccc(F)cc1)N1CCCCCC1C(=O)O
InChIInChI=1S/C16H22FNO2/c1-2-14(12-7-9-13(17)10-8-12)18-11-5-3-4-6-15(18)16(19)20/h7-10,14-15H,2-6,11H2,1H3,(H,19,20)
InChIKeyPXZOLQYDYPDENE-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.61
Rot. Bonds4

About 1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid

1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid (PubChem CID 65069857) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid
PubChem CID65069857
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid
SMILESCCC(c1ccc(F)cc1)N1CCCCCC1C(=O)O
InChIInChI=1S/C16H22FNO2/c1-2-14(12-7-9-13(17)10-8-12)18-11-5-3-4-6-15(18)16(19)20/h7-10,14-15H,2-6,11H2,1H3,(H,19,20)
InChIKeyPXZOLQYDYPDENE-UHFFFAOYSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-hydroxyphenyl)propyl]piperidine-2-carboxylic acid
CID 65053879
1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid
CID 115997267
1-[1-(4-fluorophenyl)propyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382695
1-[1-(5-fluoro-2-methoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4640859
1-[1-[4-(trifluoromethyl)phenyl]pentyl]piperidine-2-carboxylic acid
CID 3680989
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3543800
1-[1-(5-methyl-2-pyridinyl)propyl]piperidine-2-carboxylic acid
CID 5233551
1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3907555
1-[1-(3-methyl-2-pyridinyl)propyl]piperidine-2-carboxylic acid
CID 3565733
1-(1-thiophen-2-ylpropyl)pyrrolidine-2-carboxylic acid
CID 4038004
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213
1-[1-(4-bromophenyl)pentyl]pyrrolidine-2-carboxylic acid
CID 4650051

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid (CID 65069857) is 1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid is CCC(c1ccc(F)cc1)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid?
The InChIKey is PXZOLQYDYPDENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-2-14(12-7-9-13(17)10-8-12)18-11-5-3-4-6-15(18)16(19)20/h7-10,14-15H,2-6,11H2,1H3,(H,19,20).
What are the key properties of 1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid?
1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid has a molecular weight of 279.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid is sourced from PubChem (CID 65069857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).