2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile

C9H8F3N — CID 162553284

IUPAC2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=CC=C(C(F)(F)F)CC1C#N
InChIInChI=1S/C9H8F3N/c1-6-2-3-8(9(10,11)12)4-7(6)5-13/h2-3,7H,4H2,1H3
InChIKeyFJYCACHLCQZXAM-UHFFFAOYSA-N
MW187.16 g/mol
LogP2.96
Rot. Bonds

About 2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile

2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 162553284) has the molecular formula C9H8F3N and a molecular weight of 187.16 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID162553284
Molecular FormulaC9H8F3N
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=CC=C(C(F)(F)F)CC1C#N
InChIInChI=1S/C9H8F3N/c1-6-2-3-8(9(10,11)12)4-7(6)5-13/h2-3,7H,4H2,1H3
InChIKeyFJYCACHLCQZXAM-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (CID 162553284) is 2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is CC1=CC=C(C(F)(F)F)CC1C#N.
What is the InChIKey of 2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is FJYCACHLCQZXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N/c1-6-2-3-8(9(10,11)12)4-7(6)5-13/h2-3,7H,4H2,1H3.
What are the key properties of 2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 187.16 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 162553284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).