(3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile

C13H18FN — CID 171833114

IUPAC(3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile
SMILESC=C/C(F)=C\C(=C(/C)CC)C(C)(C)C#N
InChIInChI=1S/C13H18FN/c1-6-10(3)12(8-11(14)7-2)13(4,5)9-15/h7-8H,2,6H2,1,3-5H3/b11-8+,12-10-
InChIKeyOCKQWNXUXBWOPP-GWPDKMJPSA-N
MW207.29 g/mol
LogP4.30
Rot. Bonds4

About (3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile

(3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile (PubChem CID 171833114) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is (3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile.

Molecular Properties

Compound Name(3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile
PubChem CID171833114
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name(3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile
SMILESC=C/C(F)=C\C(=C(/C)CC)C(C)(C)C#N
InChIInChI=1S/C13H18FN/c1-6-10(3)12(8-11(14)7-2)13(4,5)9-15/h7-8H,2,6H2,1,3-5H3/b11-8+,12-10-
InChIKeyOCKQWNXUXBWOPP-GWPDKMJPSA-N
XLogP4.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile?
The IUPAC name of (3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile (CID 171833114) is (3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile.
What is the SMILES notation for (3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile?
The canonical SMILES for (3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile is C=C/C(F)=C\C(=C(/C)CC)C(C)(C)C#N.
What is the InChIKey of (3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile?
The InChIKey is OCKQWNXUXBWOPP-GWPDKMJPSA-N. The full InChI is InChI=1S/C13H18FN/c1-6-10(3)12(8-11(14)7-2)13(4,5)9-15/h7-8H,2,6H2,1,3-5H3/b11-8+,12-10-.
What are the key properties of (3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile?
(3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile has a molecular weight of 207.29 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-3-butan-2-ylidene-5-fluoro-2,2-dimethylhepta-4,6-dienenitrile is sourced from PubChem (CID 171833114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).