3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene

C8H8F4 — CID 22314678

IUPAC3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1C=CC(F)(C(F)(F)F)C=C1
InChIInChI=1S/C8H8F4/c1-6-2-4-7(9,5-3-6)8(10,11)12/h2-6H,1H3
InChIKeyCHEZGZXBWAIAPW-UHFFFAOYSA-N
MW180.14 g/mol
LogP3.02
Rot. Bonds

About 3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene

3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene (PubChem CID 22314678) has the molecular formula C8H8F4 and a molecular weight of 180.14 g/mol. Its IUPAC name is 3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
PubChem CID22314678
Molecular FormulaC8H8F4
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1C=CC(F)(C(F)(F)F)C=C1
InChIInChI=1S/C8H8F4/c1-6-2-4-7(9,5-3-6)8(10,11)12/h2-6H,1H3
InChIKeyCHEZGZXBWAIAPW-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,2,2,3,3-Heptafluorooct-4-ene
CID 138396278
1,3-Bis(trifluoromethyl)cyclohexa-1,4-diene
CID 57208563
(E)-6,6,6-trifluoro-5-(trifluoromethyl)hex-2-ene
CID 23233539
(E)-1,1,1,5,5,5-hexafluoro-4-methylpent-2-ene
CID 12578249
CID 101695173
CID 101695173
2-Hexene, 6,6,6-trifluoro-5-(trifluoromethyl)-, (Z)-
CID 5364828
(Z)-1,1,1,3-tetrafluoro-2-(trifluoromethyl)hept-3-ene
CID 12635053
4-(Difluoromethyl)-1,1,1,5,5,5-hexafluoropent-2-ene
CID 91692342
(2R,5S)-6,6-difluoro-2,5-dimethyl-2,5-dihydroselenopyran
CID 101226501
6,6,6-Trifluoro-5-(trifluoromethyl)hex-2-ene
CID 544463
4,5,5,5-Tetrafluoro-4-(trifluoromethyl)-2-pentene
CID 2776806
4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pent-2-ene
CID 5708732

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
The IUPAC name of 3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene (CID 22314678) is 3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene is CC1C=CC(F)(C(F)(F)F)C=C1.
What is the InChIKey of 3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
The InChIKey is CHEZGZXBWAIAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4/c1-6-2-4-7(9,5-3-6)8(10,11)12/h2-6H,1H3.
What are the key properties of 3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene?
3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene has a molecular weight of 180.14 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 22314678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).