(2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one

C26H24F6O — CID 6112322

IUPAC(2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
SMILESCC(C)(C)C1C/C(=C\c2cccc(C(F)(F)F)c2)C(=O)/C(=C/c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H24F6O/c1-24(2,3)22-14-18(10-16-6-4-8-20(12-16)25(27,28)29)23(33)19(15-22)11-17-7-5-9-21(13-17)26(30,31)32/h4-13,22H,14-15H2,1-3H3/b18-10+,19-11+
InChIKeyBEVJHKXUSQSOCX-XOBNHNQQSA-N
MW466.47 g/mol
LogP8.22
Rot. Bonds2

About (2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one

(2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one (PubChem CID 6112322) has the molecular formula C26H24F6O and a molecular weight of 466.47 g/mol. Its IUPAC name is (2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
PubChem CID6112322
Molecular FormulaC26H24F6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name(2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
SMILESCC(C)(C)C1C/C(=C\c2cccc(C(F)(F)F)c2)C(=O)/C(=C/c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H24F6O/c1-24(2,3)22-14-18(10-16-6-4-8-20(12-16)25(27,28)29)23(33)19(15-22)11-17-7-5-9-21(13-17)26(30,31)32/h4-13,22H,14-15H2,1-3H3/b18-10+,19-11+
InChIKeyBEVJHKXUSQSOCX-XOBNHNQQSA-N
XLogP8.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one (CID 6112322) is (2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one is CC(C)(C)C1C/C(=C\c2cccc(C(F)(F)F)c2)C(=O)/C(=C/c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is BEVJHKXUSQSOCX-XOBNHNQQSA-N. The full InChI is InChI=1S/C26H24F6O/c1-24(2,3)22-14-18(10-16-6-4-8-20(12-16)25(27,28)29)23(33)19(15-22)11-17-7-5-9-21(13-17)26(30,31)32/h4-13,22H,14-15H2,1-3H3/b18-10+,19-11+.
What are the key properties of (2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
(2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 466.47 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-4-tert-butyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 6112322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).