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

C23H18F6O — CID 2329911

IUPAC(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
SMILESCC1C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)/C(=C/c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H18F6O/c1-14-8-17(10-15-4-2-6-19(12-15)22(24,25)26)21(30)18(9-14)11-16-5-3-7-20(13-16)23(27,28)29/h2-7,10-14H,8-9H2,1H3/b17-10-,18-11+
InChIKeyXANKMJCZKDANLU-ICFDZUSXSA-N
MW424.38 g/mol
LogP7.19
Rot. Bonds2

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

(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one (PubChem CID 2329911) has the molecular formula C23H18F6O and a molecular weight of 424.38 g/mol. Its IUPAC name is (2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
PubChem CID2329911
Molecular FormulaC23H18F6O
Molecular Weight424.38 g/mol
Exact Mass424.13
IUPAC Name(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
SMILESCC1C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)/C(=C/c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H18F6O/c1-14-8-17(10-15-4-2-6-19(12-15)22(24,25)26)21(30)18(9-14)11-16-5-3-7-20(13-16)23(27,28)29/h2-7,10-14H,8-9H2,1H3/b17-10-,18-11+
InChIKeyXANKMJCZKDANLU-ICFDZUSXSA-N
XLogP7.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 57.19
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'}

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Related Compounds

(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2331629
1-[(4-methylcyclohexylidene)methyl]-3-(trifluoromethyl)benzene
CID 70967348
(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 175456871
(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 17370191
(2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 99871922
2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829
1-(cyclopropylidenemethyl)-3-(trifluoromethyl)benzene
CID 89386202
(2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
CID 6283777
3-[[3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-amine
CID 79880647
(4E)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 121002509
2-methyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 85256405
(5E)-2-imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 154792233

Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one (CID 2329911) is (2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one is CC1C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)/C(=C/c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is XANKMJCZKDANLU-ICFDZUSXSA-N. The full InChI is InChI=1S/C23H18F6O/c1-14-8-17(10-15-4-2-6-19(12-15)22(24,25)26)21(30)18(9-14)11-16-5-3-7-20(13-16)23(27,28)29/h2-7,10-14H,8-9H2,1H3/b17-10-,18-11+.
What are the key properties of (2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 424.38 g/mol, XLogP of 7.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 2329911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).