1,3-dimethyl-4-(trifluoromethyl)cyclohexene

C9H13F3 — CID 162565648

IUPAC1,3-dimethyl-4-(trifluoromethyl)cyclohexene
SMILESCC1=CC(C)C(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3/c1-6-3-4-8(7(2)5-6)9(10,11)12/h5,7-8H,3-4H2,1-2H3
InChIKeyKDNPHWPPDFAHTI-UHFFFAOYSA-N
MW178.20 g/mol
LogP3.54
Rot. Bonds

About 1,3-dimethyl-4-(trifluoromethyl)cyclohexene

1,3-dimethyl-4-(trifluoromethyl)cyclohexene (PubChem CID 162565648) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is 1,3-dimethyl-4-(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name1,3-dimethyl-4-(trifluoromethyl)cyclohexene
PubChem CID162565648
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name1,3-dimethyl-4-(trifluoromethyl)cyclohexene
SMILESCC1=CC(C)C(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3/c1-6-3-4-8(7(2)5-6)9(10,11)12/h5,7-8H,3-4H2,1-2H3
InChIKeyKDNPHWPPDFAHTI-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one
CID 175196840
5-fluoro-1,3,4-trimethylcycloheptene
CID 146579921
2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 21043305
(1S,6R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-ol
CID 6431167
1-(2,4-dimethylcyclohex-3-en-1-yl)ethanol
CID 118112369
(4R)-1,3-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 167459403
acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 158653710
(3R,4S)-4-(dimethoxymethyl)-1,3-dimethylcyclohexene
CID 89444486
1,3-dimethyl-4-(2-methylpropyl)cyclohexene
CID 23463248
2,4-dimethylcyclohex-3-ene-1-sulfinic acid
CID 163733260
1-methyl-2-(trifluoromethyl)cyclopropane
CID 19768867
1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane
CID 90946116

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(trifluoromethyl)cyclohexene?
The IUPAC name of 1,3-dimethyl-4-(trifluoromethyl)cyclohexene (CID 162565648) is 1,3-dimethyl-4-(trifluoromethyl)cyclohexene.
What is the SMILES notation for 1,3-dimethyl-4-(trifluoromethyl)cyclohexene?
The canonical SMILES for 1,3-dimethyl-4-(trifluoromethyl)cyclohexene is CC1=CC(C)C(C(F)(F)F)CC1.
What is the InChIKey of 1,3-dimethyl-4-(trifluoromethyl)cyclohexene?
The InChIKey is KDNPHWPPDFAHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3/c1-6-3-4-8(7(2)5-6)9(10,11)12/h5,7-8H,3-4H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-(trifluoromethyl)cyclohexene?
1,3-dimethyl-4-(trifluoromethyl)cyclohexene has a molecular weight of 178.20 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(trifluoromethyl)cyclohexene is sourced from PubChem (CID 162565648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).