2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile

C14H14FNO — CID 66924086

IUPAC2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1OCC1CC=CCC1
InChIInChI=1S/C14H14FNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-2,4,7-8,11H,3,5-6,10H2
InChIKeyJZMYGOXNYHREPR-UHFFFAOYSA-N
MW231.27 g/mol
LogP3.43
Rot. Bonds3

About 2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile

2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile (PubChem CID 66924086) has the molecular formula C14H14FNO and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile
PubChem CID66924086
Molecular FormulaC14H14FNO
Molecular Weight231.27 g/mol
Exact Mass231.11
IUPAC Name2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1OCC1CC=CCC1
InChIInChI=1S/C14H14FNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-2,4,7-8,11H,3,5-6,10H2
InChIKeyJZMYGOXNYHREPR-UHFFFAOYSA-N
XLogP3.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile?
The IUPAC name of 2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile (CID 66924086) is 2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile?
The canonical SMILES for 2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile is N#Cc1c(F)cccc1OCC1CC=CCC1.
What is the InChIKey of 2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile?
The InChIKey is JZMYGOXNYHREPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-2,4,7-8,11H,3,5-6,10H2.
What are the key properties of 2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile?
2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile has a molecular weight of 231.27 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile is sourced from PubChem (CID 66924086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).