2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile

C16H18FN3 — CID 163426440

IUPAC2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=CC1CC=C(N2CCCCCC2)C=C1F
InChIInChI=1S/C16H18FN3/c17-16-10-15(20-7-3-1-2-4-8-20)6-5-14(16)9-13(11-18)12-19/h6,9-10,14H,1-5,7-8H2
InChIKeyAMXSGUXUJBZQCY-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.59
Rot. Bonds2

About 2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile

2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile (PubChem CID 163426440) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile
PubChem CID163426440
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=CC1CC=C(N2CCCCCC2)C=C1F
InChIInChI=1S/C16H18FN3/c17-16-10-15(20-7-3-1-2-4-8-20)6-5-14(16)9-13(11-18)12-19/h6,9-10,14H,1-5,7-8H2
InChIKeyAMXSGUXUJBZQCY-UHFFFAOYSA-N
XLogP3.59
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile (CID 163426440) is 2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile is N#CC(C#N)=CC1CC=C(N2CCCCCC2)C=C1F.
What is the InChIKey of 2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile?
The InChIKey is AMXSGUXUJBZQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3/c17-16-10-15(20-7-3-1-2-4-8-20)6-5-14(16)9-13(11-18)12-19/h6,9-10,14H,1-5,7-8H2.
What are the key properties of 2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile?
2-[[4-(azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile has a molecular weight of 271.34 g/mol, XLogP of 3.59, 2 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)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile is sourced from PubChem (CID 163426440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).