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

C8H8ClF3 — CID 90857120

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

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

1-chloro-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene (PubChem CID 90857120) has the molecular formula C8H8ClF3 and a molecular weight of 196.60 g/mol. Its IUPAC name is 1-chloro-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-chloro-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
PubChem CID90857120
Molecular FormulaC8H8ClF3
Molecular Weight196.60 g/mol
Exact Mass196.03
IUPAC Name1-chloro-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1(C(F)(F)F)C=CCC(Cl)=C1
InChIInChI=1S/C8H8ClF3/c1-7(8(10,11)12)4-2-3-6(9)5-7/h2,4-5H,3H2,1H3
InChIKeyQERBRDVRWMJULV-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

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3Z)-5-chloro-5,8-dimethyl-8-(trifluoromethyl)cycloocta-1,3,6-triene
CID 70320041
(1Z,3Z,8S)-5-chloro-5,8-dimethyl-8-(trifluoromethyl)cycloocta-1,3,6-triene
CID 71193173
(1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene
CID 143335209
(4Z,7Z)-9-chloro-3,6,6-trimethyl-3-(trifluoromethyl)deca-1,4,7-triene
CID 143588935
(2Z,4E,6E)-4-chloro-3-(trifluoromethyl)octa-2,4,6-triene
CID 146226336
(3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene
CID 154678629
(3E,5Z)-4-chloro-5-(trifluoromethyl)hepta-1,3,5-triene
CID 155416680
(3E,5Z)-4-chloro-5-(trifluoromethyl)octa-1,3,5-triene
CID 155416717
(3Z)-3-chloro-2-methyl-4-(trifluoromethyl)hexa-1,3,5-triene;ethane
CID 155687691
(3Z)-3-chloro-2-methyl-4-(trifluoromethyl)hexa-1,3,5-triene
CID 155687692
3-Chloro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
CID 173025811
3-Chloro-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
CID 173055804

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
The IUPAC name of 1-chloro-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene (CID 90857120) is 1-chloro-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1-chloro-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 1-chloro-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene is CC1(C(F)(F)F)C=CCC(Cl)=C1.
What is the InChIKey of 1-chloro-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
The InChIKey is QERBRDVRWMJULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3/c1-7(8(10,11)12)4-2-3-6(9)5-7/h2,4-5H,3H2,1H3.
What are the key properties of 1-chloro-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
1-chloro-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-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-3-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 90857120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).