4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile

C15H19FN2 — CID 104689833

IUPAC4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile
SMILESCCC1CCCCCN1c1ccc(C#N)cc1F
InChIInChI=1S/C15H19FN2/c1-2-13-6-4-3-5-9-18(13)15-8-7-12(11-17)10-14(15)16/h7-8,10,13H,2-6,9H2,1H3
InChIKeyATUPRJGYJDEDEH-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.86
Rot. Bonds2

About 4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile

4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile (PubChem CID 104689833) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile
PubChem CID104689833
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile
SMILESCCC1CCCCCN1c1ccc(C#N)cc1F
InChIInChI=1S/C15H19FN2/c1-2-13-6-4-3-5-9-18(13)15-8-7-12(11-17)10-14(15)16/h7-8,10,13H,2-6,9H2,1H3
InChIKeyATUPRJGYJDEDEH-UHFFFAOYSA-N
XLogP3.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
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1-(4-cyano-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656955
1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
CID 104690171
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 43281717
4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 55215644
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63060904
1-[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]butan-2-amine
CID 63787296
2-(2-ethylazepan-1-yl)-4,5-difluoroaniline
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4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
CID 60973753

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile (CID 104689833) is 4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile is CCC1CCCCCN1c1ccc(C#N)cc1F.
What is the InChIKey of 4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile?
The InChIKey is ATUPRJGYJDEDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-2-13-6-4-3-5-9-18(13)15-8-7-12(11-17)10-14(15)16/h7-8,10,13H,2-6,9H2,1H3.
What are the key properties of 4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile?
4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 104689833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).