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

C8H8ClF3 — CID 91343165

IUPAC1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=C(Cl)CC(C(F)(F)F)C=C1
InChIInChI=1S/C8H8ClF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-3,6H,4H2,1H3
InChIKeyIVDRBRHKVPORIM-UHFFFAOYSA-N
MW196.60 g/mol
LogP3.64
Rot. Bonds

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

1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 91343165) has the molecular formula C8H8ClF3 and a molecular weight of 196.60 g/mol. Its IUPAC name is 1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID91343165
Molecular FormulaC8H8ClF3
Molecular Weight196.60 g/mol
Exact Mass196.03
IUPAC Name1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=C(Cl)CC(C(F)(F)F)C=C1
InChIInChI=1S/C8H8ClF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-3,6H,4H2,1H3
InChIKeyIVDRBRHKVPORIM-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 91343165) is 1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene is CC1=C(Cl)CC(C(F)(F)F)C=C1.
What is the InChIKey of 1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is IVDRBRHKVPORIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-3,6H,4H2,1H3.
What are the key properties of 1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 196.60 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 91343165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).