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

C15H21F3O — CID 153490283

IUPAC1,2-ditert-butyl-4-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(OC(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C15H21F3O/c1-13(2,3)11-8-7-10(19-15(16,17)18)9-12(11)14(4,5)6/h7-9H,1-6H3
InChIKeyJTOZEGUKUFYTGP-UHFFFAOYSA-N
MW274.33 g/mol
LogP5.18
Rot. Bonds1

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

1,2-ditert-butyl-4-(trifluoromethoxy)benzene (PubChem CID 153490283) has the molecular formula C15H21F3O and a molecular weight of 274.33 g/mol. Its IUPAC name is 1,2-ditert-butyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,2-ditert-butyl-4-(trifluoromethoxy)benzene
PubChem CID153490283
Molecular FormulaC15H21F3O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name1,2-ditert-butyl-4-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(OC(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C15H21F3O/c1-13(2,3)11-8-7-10(19-15(16,17)18)9-12(11)14(4,5)6/h7-9H,1-6H3
InChIKeyJTOZEGUKUFYTGP-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

3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine
CID 89492673
1-[2-tert-butyl-5-(trifluoromethoxy)phenyl]pentan-3-ol
CID 89492956
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene
CID 59455097
2-bromo-1-methyl-4-(trifluoromethoxy)benzene
CID 54333957
2-iodo-1-methyl-4-(trifluoromethoxy)benzene
CID 146710880
ethane;3-(trifluoromethoxy)phenol
CID 143201974
2-fluoro-N,N-dimethyl-5-(trifluoromethoxy)aniline
CID 118824858
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
2-(trifluoromethoxy)triphenylene
CID 154001040

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1,2-ditert-butyl-4-(trifluoromethoxy)benzene (CID 153490283) is 1,2-ditert-butyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,2-ditert-butyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1,2-ditert-butyl-4-(trifluoromethoxy)benzene is CC(C)(C)c1ccc(OC(F)(F)F)cc1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-4-(trifluoromethoxy)benzene?
The InChIKey is JTOZEGUKUFYTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O/c1-13(2,3)11-8-7-10(19-15(16,17)18)9-12(11)14(4,5)6/h7-9H,1-6H3.
What are the key properties of 1,2-ditert-butyl-4-(trifluoromethoxy)benzene?
1,2-ditert-butyl-4-(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 1,2-ditert-butyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 153490283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).