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

C8H8ClF3 — CID 70484837

IUPAC6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1(Cl)CC=CC=C1C(F)(F)F
InChIInChI=1S/C8H8ClF3/c1-7(9)5-3-2-4-6(7)8(10,11)12/h2-4H,5H2,1H3
InChIKeyMVRCDAZCSBYIAC-UHFFFAOYSA-N
MW196.60 g/mol
LogP3.43
Rot. Bonds

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

6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 70484837) has the molecular formula C8H8ClF3 and a molecular weight of 196.60 g/mol. Its IUPAC name is 6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID70484837
Molecular FormulaC8H8ClF3
Molecular Weight196.60 g/mol
Exact Mass196.03
IUPAC Name6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1(Cl)CC=CC=C1C(F)(F)F
InChIInChI=1S/C8H8ClF3/c1-7(9)5-3-2-4-6(7)8(10,11)12/h2-4H,5H2,1H3
InChIKeyMVRCDAZCSBYIAC-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'}

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Related Compounds

2,4-Dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 137797114
1-Methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 14641388
1-Chlorophenylethane
CID 20269703
6-[(E)-3-chloroprop-2-enyl]-1,6-difluorocyclohexa-1,3-diene
CID 21113197
5-[(E)-3-chloroprop-2-enyl]-1,5-difluorocyclohexa-1,3-diene
CID 21113198
2-Chloro-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 67518524
(5S)-3-chloro-6-methyl-5-prop-2-enyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 68216635
(5S)-3-chloro-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 68330585
4-Chloro-5-fluoro-1,5-dimethylcyclohexa-1,3-diene
CID 68396100
1-Chloro-5-ethyl-2-fluorocyclohexa-1,3-diene
CID 69946131
1-Chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene
CID 70841603
5-Ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 89270543

Frequently Asked Questions

What is the IUPAC name of 6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 70484837) is 6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene is CC1(Cl)CC=CC=C1C(F)(F)F.
What is the InChIKey of 6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is MVRCDAZCSBYIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3/c1-7(9)5-3-2-4-6(7)8(10,11)12/h2-4H,5H2,1H3.
What are the key properties of 6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-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 6-chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70484837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).