3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene

C8H9F3 — CID 18760372

IUPAC3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C8H9F3/c1-6-3-2-4-7(5-6)8(9,10)11/h3,5H,2,4H2,1H3
InChIKeyHJOLMQGHRQTRAL-UHFFFAOYSA-N
MW162.15 g/mol
LogP3.22
Rot. Bonds

About 3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene

3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 18760372) has the molecular formula C8H9F3 and a molecular weight of 162.15 g/mol. Its IUPAC name is 3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID18760372
Molecular FormulaC8H9F3
Molecular Weight162.15 g/mol
Exact Mass162.07
IUPAC Name3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C8H9F3/c1-6-3-2-4-7(5-6)8(9,10)11/h3,5H,2,4H2,1H3
InChIKeyHJOLMQGHRQTRAL-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 18760372) is 3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene is CC1=CCCC(C(F)(F)F)=C1.
What is the InChIKey of 3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is HJOLMQGHRQTRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3/c1-6-3-2-4-7(5-6)8(9,10)11/h3,5H,2,4H2,1H3.
What are the key properties of 3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 162.15 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 18760372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).