5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene

C9H11F3 — CID 89187288

IUPAC5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1(C)C=CC=CC1C(F)(F)F
InChIInChI=1S/C9H11F3/c1-8(2)6-4-3-5-7(8)9(10,11)12/h3-7H,1-2H3
InChIKeyDSQPAROWVSHDEU-UHFFFAOYSA-N
MW176.18 g/mol
LogP3.32
Rot. Bonds

About 5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene

5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89187288) has the molecular formula C9H11F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89187288
Molecular FormulaC9H11F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1(C)C=CC=CC1C(F)(F)F
InChIInChI=1S/C9H11F3/c1-8(2)6-4-3-5-7(8)9(10,11)12/h3-7H,1-2H3
InChIKeyDSQPAROWVSHDEU-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene (CID 89187288) is 5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene is CC1(C)C=CC=CC1C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is DSQPAROWVSHDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3/c1-8(2)6-4-3-5-7(8)9(10,11)12/h3-7H,1-2H3.
What are the key properties of 5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 176.18 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89187288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).