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

C8H9F3 — CID 88935782

IUPAC5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene
SMILESCC1(C(F)(F)F)CC=C=CC1
InChIInChI=1S/C8H9F3/c1-7(8(9,10)11)5-3-2-4-6-7/h3-4H,5-6H2,1H3
InChIKeyNQJFUTYYFHOFIX-UHFFFAOYSA-N
MW162.15 g/mol
LogP3.06
Rot. Bonds

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

5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene (PubChem CID 88935782) has the molecular formula C8H9F3 and a molecular weight of 162.15 g/mol. Its IUPAC name is 5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene.

Molecular Properties

Compound Name5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene
PubChem CID88935782
Molecular FormulaC8H9F3
Molecular Weight162.15 g/mol
Exact Mass162.07
IUPAC Name5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene
SMILESCC1(C(F)(F)F)CC=C=CC1
InChIInChI=1S/C8H9F3/c1-7(8(9,10)11)5-3-2-4-6-7/h3-4H,5-6H2,1H3
InChIKeyNQJFUTYYFHOFIX-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene?
The IUPAC name of 5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene (CID 88935782) is 5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene.
What is the SMILES notation for 5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene?
The canonical SMILES for 5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene is CC1(C(F)(F)F)CC=C=CC1.
What is the InChIKey of 5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene?
The InChIKey is NQJFUTYYFHOFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3/c1-7(8(9,10)11)5-3-2-4-6-7/h3-4H,5-6H2,1H3.
What are the key properties of 5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene?
5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene has a molecular weight of 162.15 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(trifluoromethyl)cyclohexa-1,2-diene is sourced from PubChem (CID 88935782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).