1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene

C28H31F3 — CID 20557378

IUPAC1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene
SMILESCC(C)(C)c1ccc(C(c2ccccc2)(c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C28H31F3/c1-25(2,3)20-12-16-23(17-13-20)27(28(29,30)31,22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6/h7-19H,1-6H3
InChIKeyZMPTYGDQTIFOIL-UHFFFAOYSA-N
MW424.55 g/mol
LogP8.18
Rot. Bonds3

About 1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene

1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene (PubChem CID 20557378) has the molecular formula C28H31F3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene
PubChem CID20557378
Molecular FormulaC28H31F3
Molecular Weight424.55 g/mol
Exact Mass424.24
IUPAC Name1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene
SMILESCC(C)(C)c1ccc(C(c2ccccc2)(c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C28H31F3/c1-25(2,3)20-12-16-23(17-13-20)27(28(29,30)31,22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6/h7-19H,1-6H3
InChIKeyZMPTYGDQTIFOIL-UHFFFAOYSA-N
XLogP8.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoroethylbenzene
CID 10942535
CID 171375456
CID 171375456
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
tert-butylbenzene;molecular nitrogen
CID 146464751
tert-butylbenzene;chloromethane;ethane
CID 91149652
2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-hydroxy-3,5-dimethylphenyl)-1-phenylethyl]phenol
CID 20520008
2-(4-tert-butylphenyl)-2-fluoro-2-phenylethanamine
CID 115918107
tert-butylbenzene;methanimine
CID 174908280
4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-(4-phenylphenyl)ethyl]phenol
CID 164897791
(2,2-dimethyl-1,1-diphenylpropyl)benzene;bis(2,2-dimethylpropane)
CID 162197471
tert-butylbenzene;N,N-dimethylmethanamine;ethane
CID 158234617

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene?
The IUPAC name of 1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene (CID 20557378) is 1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene is CC(C)(C)c1ccc(C(c2ccccc2)(c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.
What is the InChIKey of 1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene?
The InChIKey is ZMPTYGDQTIFOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3/c1-25(2,3)20-12-16-23(17-13-20)27(28(29,30)31,22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6/h7-19H,1-6H3.
What are the key properties of 1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene?
1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene has a molecular weight of 424.55 g/mol, XLogP of 8.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene is sourced from PubChem (CID 20557378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).