2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile

C16H21FN2 — CID 84751667

IUPAC2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile
SMILESCC(C#N)(Cc1ccccc1F)N1CCCCCC1
InChIInChI=1S/C16H21FN2/c1-16(13-18,19-10-6-2-3-7-11-19)12-14-8-4-5-9-15(14)17/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeyZCPREUDBCKEDHQ-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.53
Rot. Bonds3

About 2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile

2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile (PubChem CID 84751667) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile
PubChem CID84751667
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile
SMILESCC(C#N)(Cc1ccccc1F)N1CCCCCC1
InChIInChI=1S/C16H21FN2/c1-16(13-18,19-10-6-2-3-7-11-19)12-14-8-4-5-9-15(14)17/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeyZCPREUDBCKEDHQ-UHFFFAOYSA-N
XLogP3.53
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluorophenyl)-2-methyl-2-(4-methylpiperazin-1-yl)propanenitrile
CID 82090543
3-(1H-indol-3-yl)-2-methyl-2-piperidin-1-ylpropanenitrile
CID 84751976
3-(3-ethoxy-2-hydroxyphenyl)-2-methyl-2-piperidin-1-ylpropanenitrile
CID 84750326
2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile
CID 84751682
2-methyl-2-piperidin-1-yl-3-thiophen-2-ylpropanenitrile
CID 82083214
3-(furan-2-yl)-2-methyl-2-piperidin-1-ylpropanenitrile
CID 82079350
2-(azepan-1-yl)-3-(2-hydroxy-5-methylphenyl)-2-methylpropanenitrile
CID 84751679
2-methyl-3-pyridin-3-yl-2-pyrrolidin-1-ylpropanenitrile
CID 82078667
3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine
CID 79050643
2-methyl-2-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 84751999
3-(2-fluorophenyl)-2-methyl-2-(methylamino)propanenitrile
CID 114831782
2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile
CID 84751674

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile (CID 84751667) is 2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile is CC(C#N)(Cc1ccccc1F)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile?
The InChIKey is ZCPREUDBCKEDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-16(13-18,19-10-6-2-3-7-11-19)12-14-8-4-5-9-15(14)17/h4-5,8-9H,2-3,6-7,10-12H2,1H3.
What are the key properties of 2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile?
2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile has a molecular weight of 260.36 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84751667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).