6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile

C18H26F3N — CID 67614328

IUPAC6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCCCCCCCC(CC)C1(C(F)(F)F)C=CC=CC1C#N
InChIInChI=1S/C18H26F3N/c1-3-5-6-7-8-11-15(4-2)17(18(19,20)21)13-10-9-12-16(17)14-22/h9-10,12-13,15-16H,3-8,11H2,1-2H3
InChIKeyYLZVCXBIEJDPPD-UHFFFAOYSA-N
MW313.41 g/mol
LogP6.19
Rot. Bonds8

About 6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile

6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 67614328) has the molecular formula C18H26F3N and a molecular weight of 313.41 g/mol. Its IUPAC name is 6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID67614328
Molecular FormulaC18H26F3N
Molecular Weight313.41 g/mol
Exact Mass313.20
IUPAC Name6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCCCCCCCC(CC)C1(C(F)(F)F)C=CC=CC1C#N
InChIInChI=1S/C18H26F3N/c1-3-5-6-7-8-11-15(4-2)17(18(19,20)21)13-10-9-12-16(17)14-22/h9-10,12-13,15-16H,3-8,11H2,1-2H3
InChIKeyYLZVCXBIEJDPPD-UHFFFAOYSA-N
XLogP6.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.41
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-decan-3-yl-6-(trifluoromethyl)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-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (CID 67614328) is 6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is CCCCCCCC(CC)C1(C(F)(F)F)C=CC=CC1C#N.
What is the InChIKey of 6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is YLZVCXBIEJDPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N/c1-3-5-6-7-8-11-15(4-2)17(18(19,20)21)13-10-9-12-16(17)14-22/h9-10,12-13,15-16H,3-8,11H2,1-2H3.
What are the key properties of 6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 313.41 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decan-3-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 67614328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).