5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene

C28H30BrF3O — CID 134953140

IUPAC5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene
SMILESCc1cc(O[C@@H](CCC(F)(F)F)c2ccc(Br)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H30BrF3O/c1-18-16-24(17-19(2)26(18)21-6-10-22(11-7-21)27(3,4)5)33-25(14-15-28(30,31)32)20-8-12-23(29)13-9-20/h6-13,16-17,25H,14-15H2,1-5H3/t25-/m0/s1
InChIKeyGWVIQSLBAWGTCU-VWLOTQADSA-N
MW519.45 g/mol
LogP9.49
Rot. Bonds6

About 5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene

5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene (PubChem CID 134953140) has the molecular formula C28H30BrF3O and a molecular weight of 519.45 g/mol. Its IUPAC name is 5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene
PubChem CID134953140
Molecular FormulaC28H30BrF3O
Molecular Weight519.45 g/mol
Exact Mass518.14
IUPAC Name5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene
SMILESCc1cc(O[C@@H](CCC(F)(F)F)c2ccc(Br)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H30BrF3O/c1-18-16-24(17-19(2)26(18)21-6-10-22(11-7-21)27(3,4)5)33-25(14-15-28(30,31)32)20-8-12-23(29)13-9-20/h6-13,16-17,25H,14-15H2,1-5H3/t25-/m0/s1
InChIKeyGWVIQSLBAWGTCU-VWLOTQADSA-N
XLogP9.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene with MolForge

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Related Compounds

Halfenprox
CID 10140464
Benzene, 1-(4-bromophenoxy)-3-((2-(4-fluorophenyl)-2-methylbutoxy)methyl)-
CID 3067123
Benzene, 1-(4-bromophenoxy)-3-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-
CID 3067137
Benzene, 1-(4-bromophenoxy)-3-((2-(4-methylphenyl)-2-methylpropoxy)methyl)-
CID 3067140
Benzene, 1-((2-(4-bromophenyl)-2-methylpropoxy)methyl)-3-(4-methoxyphenoxy)-
CID 3067146
Benzene, 1-(4-bromophenoxy)-3-((2-(3-(trifluoromethyl)phenyl)-2-methylpropoxy)methyl)-
CID 3067148
Benzene, 1-(4-bromophenoxy)-3-((2-(4-ethoxyphenyl)-2-methylpropoxy)methyl)-
CID 3067170
Benzene, 1-((2-(4-bromophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067209
Benzene, 4-((2-(4-bromophenyl)-2-methylpropoxy)methyl)-1-fluoro-2-phenoxy-
CID 3068482
Benzene, 2-(4-bromophenoxy)-4-((2-(4-ethoxyphenyl)-2-methylprpoxy)methyl)-1-fluoro-
CID 3068499
4-Bromo-4'-(pentyloxy)-1,1'-biphenyl
CID 2801388
1-Bromo-4-(4-octoxyphenyl)benzene
CID 2801787

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene?
The IUPAC name of 5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene (CID 134953140) is 5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene.
What is the SMILES notation for 5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene?
The canonical SMILES for 5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene is Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(Br)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene?
The InChIKey is GWVIQSLBAWGTCU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30BrF3O/c1-18-16-24(17-19(2)26(18)21-6-10-22(11-7-21)27(3,4)5)33-25(14-15-28(30,31)32)20-8-12-23(29)13-9-20/h6-13,16-17,25H,14-15H2,1-5H3/t25-/m0/s1.
What are the key properties of 5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene?
5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene has a molecular weight of 519.45 g/mol, XLogP of 9.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene is sourced from PubChem (CID 134953140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).