3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene

C8H8ClF3 — CID 173055804

IUPAC3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1=CC(Cl)(C(F)(F)F)C=CC1
InChIInChI=1S/C8H8ClF3/c1-6-3-2-4-7(9,5-6)8(10,11)12/h2,4-5H,3H2,1H3
InChIKeyLGRZRLJENLXWON-UHFFFAOYSA-N
MW196.60 g/mol
LogP3.43
Rot. Bonds

About 3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene

3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene (PubChem CID 173055804) has the molecular formula C8H8ClF3 and a molecular weight of 196.60 g/mol. Its IUPAC name is 3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
PubChem CID173055804
Molecular FormulaC8H8ClF3
Molecular Weight196.60 g/mol
Exact Mass196.03
IUPAC Name3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1=CC(Cl)(C(F)(F)F)C=CC1
InChIInChI=1S/C8H8ClF3/c1-6-3-2-4-7(9,5-6)8(10,11)12/h2,4-5H,3H2,1H3
InChIKeyLGRZRLJENLXWON-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
The IUPAC name of 3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene (CID 173055804) is 3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene is CC1=CC(Cl)(C(F)(F)F)C=CC1.
What is the InChIKey of 3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
The InChIKey is LGRZRLJENLXWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3/c1-6-3-2-4-7(9,5-6)8(10,11)12/h2,4-5H,3H2,1H3.
What are the key properties of 3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene has a molecular weight of 196.60 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 173055804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).