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

C16H22FNO2 — CID 115997267

IUPAC1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid
SMILESCCC(c1ccccc1F)N1CCCCCC1C(=O)O
InChIInChI=1S/C16H22FNO2/c1-2-14(12-8-5-6-9-13(12)17)18-11-7-3-4-10-15(18)16(19)20/h5-6,8-9,14-15H,2-4,7,10-11H2,1H3,(H,19,20)
InChIKeyMOHLPEOODJQVGR-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.61
Rot. Bonds4

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

1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid (PubChem CID 115997267) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid
PubChem CID115997267
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid
SMILESCCC(c1ccccc1F)N1CCCCCC1C(=O)O
InChIInChI=1S/C16H22FNO2/c1-2-14(12-8-5-6-9-13(12)17)18-11-7-3-4-10-15(18)16(19)20/h5-6,8-9,14-15H,2-4,7,10-11H2,1H3,(H,19,20)
InChIKeyMOHLPEOODJQVGR-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-fluorophenyl)propyl]azepane-2-carboxylic acid
CID 65069857
1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4652875
[1-[1-(2-fluorophenyl)propyl]piperidin-2-yl]methanamine
CID 112679200
1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid
CID 114834790
1-[1-(4-hydroxyphenyl)propyl]piperidine-2-carboxylic acid
CID 65053879
1-[1-(2,5-dimethoxyphenyl)propyl]piperidine-2-carboxylic acid
CID 4559409
1-[1-(5-fluoro-2-methoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4640859
(2R)-1-[(2S)-2-(2-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 99639784
(2S)-1-[(3R)-3-(2-fluorophenyl)butanoyl]piperidine-2-carboxylic acid
CID 99639914
1-[1-(5-chloro-2-methoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 3961449
4-(2-fluorophenyl)-4-(2-methylpiperidin-1-yl)butan-2-one
CID 82133502
1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 3658896

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid (CID 115997267) is 1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid is CCC(c1ccccc1F)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid?
The InChIKey is MOHLPEOODJQVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-2-14(12-8-5-6-9-13(12)17)18-11-7-3-4-10-15(18)16(19)20/h5-6,8-9,14-15H,2-4,7,10-11H2,1H3,(H,19,20).
What are the key properties of 1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid?
1-[1-(2-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-(2-fluorophenyl)propyl]azepane-2-carboxylic acid is sourced from PubChem (CID 115997267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).