4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile

C14H18FN3 — CID 28744995

IUPAC4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCN1CCCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C14H18FN3/c1-17-5-2-6-18(8-7-17)11-13-9-12(10-16)3-4-14(13)15/h3-4,9H,2,5-8,11H2,1H3
InChIKeyNEPILBQDGNPOKD-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.83
Rot. Bonds2

About 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile

4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile (PubChem CID 28744995) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
PubChem CID28744995
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCN1CCCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C14H18FN3/c1-17-5-2-6-18(8-7-17)11-13-9-12(10-16)3-4-14(13)15/h3-4,9H,2,5-8,11H2,1H3
InChIKeyNEPILBQDGNPOKD-UHFFFAOYSA-N
XLogP1.83
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
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3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
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4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
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4-fluoro-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
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3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
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1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
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4-fluoro-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
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4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile (CID 28744995) is 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile is CN1CCCN(Cc2cc(C#N)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The InChIKey is NEPILBQDGNPOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-17-5-2-6-18(8-7-17)11-13-9-12(10-16)3-4-14(13)15/h3-4,9H,2,5-8,11H2,1H3.
What are the key properties of 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 28744995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).