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

C9H7ClF3N — CID 162571579

IUPAC6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC1(Cl)C(C#N)=CC=CC1C(F)(F)F
InChIInChI=1S/C9H7ClF3N/c1-8(10)6(5-14)3-2-4-7(8)9(11,12)13/h2-4,7H,1H3
InChIKeyLGAMBIUKBVWZCK-UHFFFAOYSA-N
MW221.61 g/mol
LogP3.18
Rot. Bonds

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

6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 162571579) has the molecular formula C9H7ClF3N and a molecular weight of 221.61 g/mol. Its IUPAC name is 6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID162571579
Molecular FormulaC9H7ClF3N
Molecular Weight221.61 g/mol
Exact Mass221.02
IUPAC Name6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC1(Cl)C(C#N)=CC=CC1C(F)(F)F
InChIInChI=1S/C9H7ClF3N/c1-8(10)6(5-14)3-2-4-7(8)9(11,12)13/h2-4,7H,1H3
InChIKeyLGAMBIUKBVWZCK-UHFFFAOYSA-N
XLogP3.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.61
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (CID 162571579) is 6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is CC1(Cl)C(C#N)=CC=CC1C(F)(F)F.
What is the InChIKey of 6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is LGAMBIUKBVWZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N/c1-8(10)6(5-14)3-2-4-7(8)9(11,12)13/h2-4,7H,1H3.
What are the key properties of 6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 221.61 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 162571579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).