6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile

C20H32FN — CID 134459052

IUPAC6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCCC(CC)CC1(C)C(F)=CC(C(C)(CC)CC)=CC1C#N
InChIInChI=1S/C20H32FN/c1-7-15(8-2)13-20(6)17(14-22)11-16(12-18(20)21)19(5,9-3)10-4/h11-12,15,17H,7-10,13H2,1-6H3
InChIKeyZYTUWMTUPNQJAX-UHFFFAOYSA-N
MW305.48 g/mol
LogP6.58
Rot. Bonds7

About 6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile

6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 134459052) has the molecular formula C20H32FN and a molecular weight of 305.48 g/mol. Its IUPAC name is 6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID134459052
Molecular FormulaC20H32FN
Molecular Weight305.48 g/mol
Exact Mass305.25
IUPAC Name6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCCC(CC)CC1(C)C(F)=CC(C(C)(CC)CC)=CC1C#N
InChIInChI=1S/C20H32FN/c1-7-15(8-2)13-20(6)17(14-22)11-16(12-18(20)21)19(5,9-3)10-4/h11-12,15,17H,7-10,13H2,1-6H3
InChIKeyZYTUWMTUPNQJAX-UHFFFAOYSA-N
XLogP6.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.48
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile 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 6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile (CID 134459052) is 6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile is CCC(CC)CC1(C)C(F)=CC(C(C)(CC)CC)=CC1C#N.
What is the InChIKey of 6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is ZYTUWMTUPNQJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN/c1-7-15(8-2)13-20(6)17(14-22)11-16(12-18(20)21)19(5,9-3)10-4/h11-12,15,17H,7-10,13H2,1-6H3.
What are the key properties of 6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile?
6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 305.48 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylbutyl)-5-fluoro-6-methyl-3-(3-methylpentan-3-yl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 134459052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).