4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

C10H10F3N — CID 147779689

IUPAC4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=CC=C(C#N)C(C)(C(F)(F)F)C1
InChIInChI=1S/C10H10F3N/c1-7-3-4-8(6-14)9(2,5-7)10(11,12)13/h3-4H,5H2,1-2H3
InChIKeyHHNVDXAKHGLEJF-UHFFFAOYSA-N
MW201.19 g/mol
LogP3.35
Rot. Bonds

About 4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 147779689) has the molecular formula C10H10F3N and a molecular weight of 201.19 g/mol. Its IUPAC name is 4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID147779689
Molecular FormulaC10H10F3N
Molecular Weight201.19 g/mol
Exact Mass201.08
IUPAC Name4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=CC=C(C#N)C(C)(C(F)(F)F)C1
InChIInChI=1S/C10H10F3N/c1-7-3-4-8(6-14)9(2,5-7)10(11,12)13/h3-4H,5H2,1-2H3
InChIKeyHHNVDXAKHGLEJF-UHFFFAOYSA-N
XLogP3.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (CID 147779689) is 4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is CC1=CC=C(C#N)C(C)(C(F)(F)F)C1.
What is the InChIKey of 4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is HHNVDXAKHGLEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N/c1-7-3-4-8(6-14)9(2,5-7)10(11,12)13/h3-4H,5H2,1-2H3.
What are the key properties of 4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 201.19 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 147779689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).