2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol

C15H23F3O — CID 70400563

IUPAC2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol
SMILESCC(C)(C)C1=C(O)C=CC(C(C)(C)C)(C(F)(F)F)C1
InChIInChI=1S/C15H23F3O/c1-12(2,3)10-9-14(13(4,5)6,15(16,17)18)8-7-11(10)19/h7-8,19H,9H2,1-6H3
InChIKeyVFXFZAXRHJKJKN-UHFFFAOYSA-N
MW276.34 g/mol
LogP5.40
Rot. Bonds

About 2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol

2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol (PubChem CID 70400563) has the molecular formula C15H23F3O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol
PubChem CID70400563
Molecular FormulaC15H23F3O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol
SMILESCC(C)(C)C1=C(O)C=CC(C(C)(C)C)(C(F)(F)F)C1
InChIInChI=1S/C15H23F3O/c1-12(2,3)10-9-14(13(4,5)6,15(16,17)18)8-7-11(10)19/h7-8,19H,9H2,1-6H3
InChIKeyVFXFZAXRHJKJKN-UHFFFAOYSA-N
XLogP5.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.34
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-Di-t-butyl-4-methylphenol
CID 66643304
5-[1,1,1,3,3,3-Hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol
CID 58852652
4-(1,1,1-Trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-ol
CID 70245174
1,1,1,3,3,3-Hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol
CID 90869162
1,1,1,3,3,3-Hexafluoro-2-[3-methyl-4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol
CID 164164963
(E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 10244447
(E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol
CID 10267508
2-Ethyl-5-[5-(trifluoromethyl)cyclohex-3-en-1-yl]cyclohexa-1,5-dien-1-ol
CID 162562430
1-Tert-butyl-4,4-difluorocyclohex-2-en-1-ol
CID 165497637
3,5-Ditert-butylcyclohexa-1,5-dien-1-ol
CID 19011256
2,4,4-Tritert-butylcyclohexa-1,5-dien-1-ol
CID 66992647
2,4-Dibutyl-4-methylcyclohexa-1,5-dien-1-ol
CID 67820941

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol?
The IUPAC name of 2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol (CID 70400563) is 2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol is CC(C)(C)C1=C(O)C=CC(C(C)(C)C)(C(F)(F)F)C1.
What is the InChIKey of 2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol?
The InChIKey is VFXFZAXRHJKJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O/c1-12(2,3)10-9-14(13(4,5)6,15(16,17)18)8-7-11(10)19/h7-8,19H,9H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol?
2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol has a molecular weight of 276.34 g/mol, XLogP of 5.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 70400563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).