1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene

C18H19F3O — CID 171509643

IUPAC1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
SMILESCC(C)(C)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H19F3O/c1-17(2,3)14-6-4-13(5-7-14)12-22-16-10-8-15(9-11-16)18(19,20)21/h4-11H,12H2,1-3H3
InChIKeyYMEVINQBIJQGDE-UHFFFAOYSA-N
MW308.34 g/mol
LogP5.58
Rot. Bonds3

About 1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene

1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene (PubChem CID 171509643) has the molecular formula C18H19F3O and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
PubChem CID171509643
Molecular FormulaC18H19F3O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
SMILESCC(C)(C)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H19F3O/c1-17(2,3)14-6-4-13(5-7-14)12-22-16-10-8-15(9-11-16)18(19,20)21/h4-11H,12H2,1-3H3
InChIKeyYMEVINQBIJQGDE-UHFFFAOYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.34
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
1-tert-butyl-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280079
2-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanamine
CID 105348964
1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 86709391
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
1-ethenyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 163602291
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
2-[(2-methylpropan-2-yl)oxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]pyridine
CID 122631160
methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
CID 146593777
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 113249369

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene?
The IUPAC name of 1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene (CID 171509643) is 1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene is CC(C)(C)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene?
The InChIKey is YMEVINQBIJQGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O/c1-17(2,3)14-6-4-13(5-7-14)12-22-16-10-8-15(9-11-16)18(19,20)21/h4-11H,12H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene?
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene has a molecular weight of 308.34 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene is sourced from PubChem (CID 171509643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).