2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile

C13H16FN3 — CID 47114120

IUPAC2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C13H16FN3/c1-16-6-3-7-17(9-8-16)13-5-2-4-12(14)11(13)10-15/h2,4-5H,3,6-9H2,1H3
InChIKeyAZEIHPGYTWCIMC-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.84
Rot. Bonds1

About 2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile

2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile (PubChem CID 47114120) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
PubChem CID47114120
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C13H16FN3/c1-16-6-3-7-17(9-8-16)13-5-2-4-12(14)11(13)10-15/h2,4-5H,3,6-9H2,1H3
InChIKeyAZEIHPGYTWCIMC-UHFFFAOYSA-N
XLogP1.84
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 56815301
2-(8-azaspiro[4.5]decan-8-yl)-6-fluorobenzonitrile
CID 78997474
2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile
CID 78957669
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 9024869
2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile
CID 139021546
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
CID 9025341
3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile
CID 58824140
2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile
CID 154786225
2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile
CID 110923709
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile (CID 47114120) is 2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile is CN1CCCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is AZEIHPGYTWCIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-16-6-3-7-17(9-8-16)13-5-2-4-12(14)11(13)10-15/h2,4-5H,3,6-9H2,1H3.
What are the key properties of 2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 233.29 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 47114120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).