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

C9H8F3N — CID 162553286

IUPAC5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=C(C(F)(F)F)C=CC(C#N)C1
InChIInChI=1S/C9H8F3N/c1-6-4-7(5-13)2-3-8(6)9(10,11)12/h2-3,7H,4H2,1H3
InChIKeySGTZGHGKOFNJHB-UHFFFAOYSA-N
MW187.16 g/mol
LogP2.96
Rot. Bonds

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

5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 162553286) has the molecular formula C9H8F3N and a molecular weight of 187.16 g/mol. Its IUPAC name is 5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID162553286
Molecular FormulaC9H8F3N
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=C(C(F)(F)F)C=CC(C#N)C1
InChIInChI=1S/C9H8F3N/c1-6-4-7(5-13)2-3-8(6)9(10,11)12/h2-3,7H,4H2,1H3
InChIKeySGTZGHGKOFNJHB-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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Related Compounds

2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile
CID 19915677
1-Fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
CID 66671274
(4S)-2-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile
CID 67968118
(5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile
CID 67968123
5-(Difluoromethyl)-5-fluorocyclohexa-1,3-diene-1-carbonitrile
CID 68721035
6-Fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
CID 68771515
2,6-Difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile
CID 70268850
5-(1,2-Difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile
CID 70316371
3-[2,4-Difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile
CID 87737101
3-[2,4-Difluoro-3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propanenitrile
CID 87737103
2-[3-(trifluoromethyl)-4H-benzo[7]annulen-7-yl]acetonitrile
CID 88507182
4-Prop-2-enyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
CID 89045845

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (CID 162553286) is 5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is CC1=C(C(F)(F)F)C=CC(C#N)C1.
What is the InChIKey of 5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is SGTZGHGKOFNJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N/c1-6-4-7(5-13)2-3-8(6)9(10,11)12/h2-3,7H,4H2,1H3.
What are the key properties of 5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
5-methyl-4-(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 5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 162553286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).