2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde

C23H27F3O — CID 174949973

IUPAC2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde
SMILESCC(C)(C)C1=CC(=Cc2ccccc2C(F)(F)F)C=C(C(C)(C)C)C1C=O
InChIInChI=1S/C23H27F3O/c1-21(2,3)19-12-15(13-20(17(19)14-27)22(4,5)6)11-16-9-7-8-10-18(16)23(24,25)26/h7-14,17H,1-6H3/b15-11-
InChIKeyPIGKHNCNSGFACR-PTNGSMBKSA-N
MW376.46 g/mol
LogP6.86
Rot. Bonds2

About 2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde

2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde (PubChem CID 174949973) has the molecular formula C23H27F3O and a molecular weight of 376.46 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde
PubChem CID174949973
Molecular FormulaC23H27F3O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde
SMILESCC(C)(C)C1=CC(=Cc2ccccc2C(F)(F)F)C=C(C(C)(C)C)C1C=O
InChIInChI=1S/C23H27F3O/c1-21(2,3)19-12-15(13-20(17(19)14-27)22(4,5)6)11-16-9-7-8-10-18(16)23(24,25)26/h7-14,17H,1-6H3/b15-11-
InChIKeyPIGKHNCNSGFACR-PTNGSMBKSA-N
XLogP6.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde?
The IUPAC name of 2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde (CID 174949973) is 2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde.
What is the SMILES notation for 2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde?
The canonical SMILES for 2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde is CC(C)(C)C1=CC(=Cc2ccccc2C(F)(F)F)C=C(C(C)(C)C)C1C=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde?
The InChIKey is PIGKHNCNSGFACR-PTNGSMBKSA-N. The full InChI is InChI=1S/C23H27F3O/c1-21(2,3)19-12-15(13-20(17(19)14-27)22(4,5)6)11-16-9-7-8-10-18(16)23(24,25)26/h7-14,17H,1-6H3/b15-11-.
What are the key properties of 2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde?
2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde has a molecular weight of 376.46 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-diene-1-carbaldehyde is sourced from PubChem (CID 174949973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).