2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene

C8H8ClF3 — CID 89277646

IUPAC2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1C=CC(Cl)=CC1C(F)(F)F
InChIInChI=1S/C8H8ClF3/c1-5-2-3-6(9)4-7(5)8(10,11)12/h2-5,7H,1H3
InChIKeyKJROKZPWPGPRCK-UHFFFAOYSA-N
MW196.60 g/mol
LogP3.49
Rot. Bonds

About 2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene

2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89277646) has the molecular formula C8H8ClF3 and a molecular weight of 196.60 g/mol. Its IUPAC name is 2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89277646
Molecular FormulaC8H8ClF3
Molecular Weight196.60 g/mol
Exact Mass196.03
IUPAC Name2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1C=CC(Cl)=CC1C(F)(F)F
InChIInChI=1S/C8H8ClF3/c1-5-2-3-6(9)4-7(5)8(10,11)12/h2-5,7H,1H3
InChIKeyKJROKZPWPGPRCK-UHFFFAOYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.60
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene (CID 89277646) is 2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene is CC1C=CC(Cl)=CC1C(F)(F)F.
What is the InChIKey of 2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is KJROKZPWPGPRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3/c1-5-2-3-6(9)4-7(5)8(10,11)12/h2-5,7H,1H3.
What are the key properties of 2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 196.60 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89277646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).