2,4-ditert-butyl-1-(trifluoromethoxy)benzene

C15H21F3O — CID 164683677

IUPAC2,4-ditert-butyl-1-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(OC(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C15H21F3O/c1-13(2,3)10-7-8-12(19-15(16,17)18)11(9-10)14(4,5)6/h7-9H,1-6H3
InChIKeyMQBBBVYNEVETOV-UHFFFAOYSA-N
MW274.33 g/mol
LogP5.18
Rot. Bonds1

About 2,4-ditert-butyl-1-(trifluoromethoxy)benzene

2,4-ditert-butyl-1-(trifluoromethoxy)benzene (PubChem CID 164683677) has the molecular formula C15H21F3O and a molecular weight of 274.33 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2,4-ditert-butyl-1-(trifluoromethoxy)benzene
PubChem CID164683677
Molecular FormulaC15H21F3O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name2,4-ditert-butyl-1-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(OC(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C15H21F3O/c1-13(2,3)10-7-8-12(19-15(16,17)18)11(9-10)14(4,5)6/h7-9H,1-6H3
InChIKeyMQBBBVYNEVETOV-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.33
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene
CID 90224248
2,4-ditert-butyl-1-prop-2-ynoxybenzene
CID 50886344
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
(2,4-ditert-butylphenoxy)-methylphosphane
CID 23594675
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
ditert-butyl-(2,4-ditert-butylphenoxy)phosphane
CID 137456665
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
2-bis(2,4-ditert-butylphenoxy)phosphanylethyl-bis(2,4-ditert-butylphenoxy)phosphane
CID 139718939
dibismuth;tris((2,4-ditert-butylphenyl) phosphite)
CID 159144248
2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene
CID 164953864
(2,4-ditert-butylphenyl) ethanesulfonate
CID 86639499

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-(trifluoromethoxy)benzene?
The IUPAC name of 2,4-ditert-butyl-1-(trifluoromethoxy)benzene (CID 164683677) is 2,4-ditert-butyl-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2,4-ditert-butyl-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2,4-ditert-butyl-1-(trifluoromethoxy)benzene is CC(C)(C)c1ccc(OC(F)(F)F)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-1-(trifluoromethoxy)benzene?
The InChIKey is MQBBBVYNEVETOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O/c1-13(2,3)10-7-8-12(19-15(16,17)18)11(9-10)14(4,5)6/h7-9H,1-6H3.
What are the key properties of 2,4-ditert-butyl-1-(trifluoromethoxy)benzene?
2,4-ditert-butyl-1-(trifluoromethoxy)benzene has a molecular weight of 274.33 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 164683677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).