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

C23H18F6O — CID 2331629

IUPAC(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
SMILESCC1C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H18F6O/c1-14-10-17(12-15-2-6-19(7-3-15)22(24,25)26)21(30)18(11-14)13-16-4-8-20(9-5-16)23(27,28)29/h2-9,12-14H,10-11H2,1H3/b17-12-,18-13+
InChIKeyCHWYPPRBAWCRMC-BQWARBPISA-N
MW424.38 g/mol
LogP7.19
Rot. Bonds2

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

(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one (PubChem CID 2331629) 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[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
PubChem CID2331629
Molecular FormulaC23H18F6O
Molecular Weight424.38 g/mol
Exact Mass424.13
IUPAC Name(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
SMILESCC1C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H18F6O/c1-14-10-17(12-15-2-6-19(7-3-15)22(24,25)26)21(30)18(11-14)13-16-4-8-20(9-5-16)23(27,28)29/h2-9,12-14H,10-11H2,1H3/b17-12-,18-13+
InChIKeyCHWYPPRBAWCRMC-BQWARBPISA-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)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 17370191
(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2329911
2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829
(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6303931
(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 86581647
(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 7064602
(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
CID 2304864
methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate
CID 2444541
(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6379368
4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one
CID 73243791
(2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one
CID 102583657
(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one
CID 17386127

Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one (CID 2331629) is (2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one is CC1C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is CHWYPPRBAWCRMC-BQWARBPISA-N. The full InChI is InChI=1S/C23H18F6O/c1-14-10-17(12-15-2-6-19(7-3-15)22(24,25)26)21(30)18(11-14)13-16-4-8-20(9-5-16)23(27,28)29/h2-9,12-14H,10-11H2,1H3/b17-12-,18-13+.
What are the key properties of (2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one?
(2Z,6E)-4-methyl-2,6-bis[[4-(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[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 2331629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).