6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

C9H8F3N — CID 162559199

IUPAC6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC1C(C#N)=CC=CC1C(F)(F)F
InChIInChI=1S/C9H8F3N/c1-6-7(5-13)3-2-4-8(6)9(10,11)12/h2-4,6,8H,1H3
InChIKeyKLQYORJSGNLHDN-UHFFFAOYSA-N
MW187.16 g/mol
LogP2.82
Rot. Bonds

About 6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 162559199) has the molecular formula C9H8F3N and a molecular weight of 187.16 g/mol. Its IUPAC name is 6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID162559199
Molecular FormulaC9H8F3N
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC1C(C#N)=CC=CC1C(F)(F)F
InChIInChI=1S/C9H8F3N/c1-6-7(5-13)3-2-4-8(6)9(10,11)12/h2-4,6,8H,1H3
InChIKeyKLQYORJSGNLHDN-UHFFFAOYSA-N
XLogP2.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-methyl-5-(trifluoromethyl)cyclohexa-1,3-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-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (CID 162559199) is 6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is CC1C(C#N)=CC=CC1C(F)(F)F.
What is the InChIKey of 6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is KLQYORJSGNLHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N/c1-6-7(5-13)3-2-4-8(6)9(10,11)12/h2-4,6,8H,1H3.
What are the key properties of 6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 187.16 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 162559199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).