1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid

C16H22FNO2 — CID 114834790

IUPAC1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid
SMILESCC(Cc1ccccc1F)N1CCCCCC1C(=O)O
InChIInChI=1S/C16H22FNO2/c1-12(11-13-7-4-5-8-14(13)17)18-10-6-2-3-9-15(18)16(19)20/h4-5,7-8,12,15H,2-3,6,9-11H2,1H3,(H,19,20)
InChIKeyNFIWLQZMWMCGEF-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.09
Rot. Bonds4

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

1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid (PubChem CID 114834790) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid
PubChem CID114834790
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid
SMILESCC(Cc1ccccc1F)N1CCCCCC1C(=O)O
InChIInChI=1S/C16H22FNO2/c1-12(11-13-7-4-5-8-14(13)17)18-10-6-2-3-9-15(18)16(19)20/h4-5,7-8,12,15H,2-3,6,9-11H2,1H3,(H,19,20)
InChIKeyNFIWLQZMWMCGEF-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2-fluorophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid
CID 119176277
1-[1-(furan-2-yl)propan-2-yl]azepane-2-carboxylic acid
CID 65069664
1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid
CID 115997267
(2S)-1-[(3R)-3-(2-fluorophenyl)butanoyl]piperidine-2-carboxylic acid
CID 99639914
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
1-[1-(4-aminophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid
CID 82255982
1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-4-piperidin-1-ylpiperidine
CID 30980084
[1-[1-(2-fluorophenyl)propan-2-yl]-3-methylpiperidin-2-yl]methanamine
CID 114832334
(2R)-1-[(2R)-4-(2-fluorophenyl)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 124692471
1-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-2-yl]piperidine-2-carboxylic acid
CID 18521539
1-[4-[(2R)-1-(2-fluorophenyl)propan-2-yl]piperazin-1-yl]ethanone
CID 30980260
1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid
CID 65069857

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid?
The IUPAC name of 1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid (CID 114834790) is 1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid is CC(Cc1ccccc1F)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid?
The InChIKey is NFIWLQZMWMCGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12(11-13-7-4-5-8-14(13)17)18-10-6-2-3-9-15(18)16(19)20/h4-5,7-8,12,15H,2-3,6,9-11H2,1H3,(H,19,20).
What are the key properties of 1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid?
1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid has a molecular weight of 279.35 g/mol, XLogP of 3.09, 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)propan-2-yl]azepane-2-carboxylic acid is sourced from PubChem (CID 114834790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).