2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene

C9H11F3 — CID 134426503

IUPAC2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CCC(C)(C(F)(F)F)C=C1
InChIInChI=1S/C9H11F3/c1-7-3-5-8(2,6-4-7)9(10,11)12/h3-5H,6H2,1-2H3
InChIKeyFOMXINYLIIIJCI-UHFFFAOYSA-N
MW176.18 g/mol
LogP3.46
Rot. Bonds

About 2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene

2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 134426503) has the molecular formula C9H11F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID134426503
Molecular FormulaC9H11F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CCC(C)(C(F)(F)F)C=C1
InChIInChI=1S/C9H11F3/c1-7-3-5-8(2,6-4-7)9(10,11)12/h3-5H,6H2,1-2H3
InChIKeyFOMXINYLIIIJCI-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-Methyl-5-prop-1-enylcyclohexa-1,3-diene
CID 86041546
5,5-Dimethyl-1,3-cyclohexadiene
CID 10877069
Lithium, [4-(1,1-dimethylethyl)phenyl]-
CID 10931508
1,2,2-Trifluorostyrene
CID 22119355
2,6,6-Trimethyl-1,3-cyclohexadiene
CID 10898711
3-Methylene-1,6,6-trimethyl-1,4-cyclohexadiene
CID 13354249
2-Methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 14641387
1-Methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 14641388
1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22171100
4-t-Butylbismabenzene
CID 13031304
2-Tert-butylcyclohexa-1,3-diene
CID 14159691
p-Divinylstyrol
CID 17864056

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 134426503) is 2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene is CC1=CCC(C)(C(F)(F)F)C=C1.
What is the InChIKey of 2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is FOMXINYLIIIJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3/c1-7-3-5-8(2,6-4-7)9(10,11)12/h3-5H,6H2,1-2H3.
What are the key properties of 2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 176.18 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 134426503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).