2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile

C16H20FN3 — CID 143617860

IUPAC2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile
SMILESN#CC(C#N)CC1=CCC(N2CCCCCC2)C=C1F
InChIInChI=1S/C16H20FN3/c17-16-10-15(20-7-3-1-2-4-8-20)6-5-14(16)9-13(11-18)12-19/h5,10,13,15H,1-4,6-9H2
InChIKeyHNGLFCJFJXORDY-UHFFFAOYSA-N
MW273.35 g/mol
LogP3.47
Rot. Bonds3

About 2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile

2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile (PubChem CID 143617860) has the molecular formula C16H20FN3 and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile
PubChem CID143617860
Molecular FormulaC16H20FN3
Molecular Weight273.35 g/mol
Exact Mass273.16
IUPAC Name2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile
SMILESN#CC(C#N)CC1=CCC(N2CCCCCC2)C=C1F
InChIInChI=1S/C16H20FN3/c17-16-10-15(20-7-3-1-2-4-8-20)6-5-14(16)9-13(11-18)12-19/h5,10,13,15H,1-4,6-9H2
InChIKeyHNGLFCJFJXORDY-UHFFFAOYSA-N
XLogP3.47
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-Ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile
CID 130216942
(2R,4S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine-4-carbonitrile
CID 156469933
2-[[4-(Azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile
CID 163426440
4-(Azepan-1-yl)cyclohex-2-ene-1-carbonitrile
CID 151253257
2-[[4-(Azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile
CID 163840181
5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-propan-2-ylazepane-4-carbonitrile
CID 166157611
2-(Azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile
CID 103277735

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile?
The IUPAC name of 2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile (CID 143617860) is 2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile.
What is the SMILES notation for 2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile?
The canonical SMILES for 2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile is N#CC(C#N)CC1=CCC(N2CCCCCC2)C=C1F.
What is the InChIKey of 2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile?
The InChIKey is HNGLFCJFJXORDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3/c17-16-10-15(20-7-3-1-2-4-8-20)6-5-14(16)9-13(11-18)12-19/h5,10,13,15H,1-4,6-9H2.
What are the key properties of 2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile?
2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile has a molecular weight of 273.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile is sourced from PubChem (CID 143617860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).