1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene

C12H14F6 — CID 18795048

IUPAC1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1=CC(C)(C(F)(F)F)C(C)=CC1(C)C(F)(F)F
InChIInChI=1S/C12H14F6/c1-7-5-10(4,12(16,17)18)8(2)6-9(7,3)11(13,14)15/h5-6H,1-4H3
InChIKeyYENPWCBFXYSKPX-UHFFFAOYSA-N
MW272.23 g/mol
LogP5.03
Rot. Bonds

About 1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene

1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene (PubChem CID 18795048) has the molecular formula C12H14F6 and a molecular weight of 272.23 g/mol. Its IUPAC name is 1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene
PubChem CID18795048
Molecular FormulaC12H14F6
Molecular Weight272.23 g/mol
Exact Mass272.10
IUPAC Name1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1=CC(C)(C(F)(F)F)C(C)=CC1(C)C(F)(F)F
InChIInChI=1S/C12H14F6/c1-7-5-10(4,12(16,17)18)8(2)6-9(7,3)11(13,14)15/h5-6H,1-4H3
InChIKeyYENPWCBFXYSKPX-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.23
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene?
The IUPAC name of 1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene (CID 18795048) is 1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene is CC1=CC(C)(C(F)(F)F)C(C)=CC1(C)C(F)(F)F.
What is the InChIKey of 1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene?
The InChIKey is YENPWCBFXYSKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6/c1-7-5-10(4,12(16,17)18)8(2)6-9(7,3)11(13,14)15/h5-6H,1-4H3.
What are the key properties of 1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene?
1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene has a molecular weight of 272.23 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetramethyl-3,6-bis(trifluoromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 18795048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).