5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene

C26H19Br2F9 — CID 177252500

IUPAC5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene
SMILESCc1cc(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C)c(C)c(Br)c2)C(F)(F)F)cc(Br)c1C
InChIInChI=1S/C26H19Br2F9/c1-12-5-16(10-21(27)14(12)3)23(26(35,36)37,17-6-13(2)15(4)22(28)11-17)18-7-19(24(29,30)31)9-20(8-18)25(32,33)34/h5-11H,1-4H3
InChIKeyJPDZZOMOMTUZAL-UHFFFAOYSA-N
MW662.23 g/mol
LogP10.38
Rot. Bonds3

About 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene

5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene (PubChem CID 177252500) has the molecular formula C26H19Br2F9 and a molecular weight of 662.23 g/mol. Its IUPAC name is 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene.

Molecular Properties

Compound Name5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene
PubChem CID177252500
Molecular FormulaC26H19Br2F9
Molecular Weight662.23 g/mol
Exact Mass659.97
IUPAC Name5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene
SMILESCc1cc(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C)c(C)c(Br)c2)C(F)(F)F)cc(Br)c1C
InChIInChI=1S/C26H19Br2F9/c1-12-5-16(10-21(27)14(12)3)23(26(35,36)37,17-6-13(2)15(4)22(28)11-17)18-7-19(24(29,30)31)9-20(8-18)25(32,33)34/h5-11H,1-4H3
InChIKeyJPDZZOMOMTUZAL-UHFFFAOYSA-N
XLogP10.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.23
LogP ≤ 510.38
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

1,3-dibromo-2-methyl-5-(trifluoromethyl)benzene;ethane
CID 144858961
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2,3-dimethyl-5-(trifluoromethyl)phenol
CID 130769403
1-tert-butyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
CID 139378807
2,3-dimethyl-5-(trifluoromethyl)benzaldehyde
CID 162568295
2-bromo-3-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 122525641
2-[3-bromo-5-(trifluoromethyl)phenyl]propan-2-amine
CID 117111932
3-bromo-5-(trifluoromethyl)benzene-1,2-diol
CID 59643037
3-bromo-2,5-bis(trifluoromethyl)benzenethiol
CID 118990966
2,6-dimethyl-4-(trifluoromethyl)aniline;methane
CID 160577208
1,2,3-trimethyl-5-(1,1,1,2-tetrafluoropropan-2-yl)benzene
CID 165005449
4-bromo-2-methyl-6-(trifluoromethyl)-1H-indene
CID 140504781

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene?
The IUPAC name of 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene (CID 177252500) is 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene.
What is the SMILES notation for 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene?
The canonical SMILES for 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene is Cc1cc(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C)c(C)c(Br)c2)C(F)(F)F)cc(Br)c1C.
What is the InChIKey of 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene?
The InChIKey is JPDZZOMOMTUZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Br2F9/c1-12-5-16(10-21(27)14(12)3)23(26(35,36)37,17-6-13(2)15(4)22(28)11-17)18-7-19(24(29,30)31)9-20(8-18)25(32,33)34/h5-11H,1-4H3.
What are the key properties of 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene?
5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene has a molecular weight of 662.23 g/mol, XLogP of 10.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-bromo-4,5-dimethylphenyl)-2,2,2-trifluoroethyl]-1-bromo-2,3-dimethylbenzene is sourced from PubChem (CID 177252500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).