1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene

C9H2BrF9S — CID 118818409

IUPAC1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1cc(C(F)(F)F)c(C(F)(F)F)cc1Br
InChIInChI=1S/C9H2BrF9S/c10-5-1-3(7(11,12)13)4(8(14,15)16)2-6(5)20-9(17,18)19/h1-2H
InChIKeyUCLUALRJPPLCDR-UHFFFAOYSA-N
MW393.07 g/mol
LogP6.10
Rot. Bonds1

About 1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene

1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene (PubChem CID 118818409) has the molecular formula C9H2BrF9S and a molecular weight of 393.07 g/mol. Its IUPAC name is 1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene
PubChem CID118818409
Molecular FormulaC9H2BrF9S
Molecular Weight393.07 g/mol
Exact Mass391.89
IUPAC Name1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1cc(C(F)(F)F)c(C(F)(F)F)cc1Br
InChIInChI=1S/C9H2BrF9S/c10-5-1-3(7(11,12)13)4(8(14,15)16)2-6(5)20-9(17,18)19/h1-2H
InChIKeyUCLUALRJPPLCDR-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.07
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-2,4-bis(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene
CID 134617845
4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 75406354
1,5-dibromo-2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)benzene
CID 118824768
1-bromo-4-(trifluoromethylsulfanyl)naphthalene
CID 162538885
1,4-dibromo-2,3-difluoro-5-(trifluoromethylsulfanyl)benzene
CID 134615622
1-bromo-4-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134627833
1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
4-chloro-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 14904767
4-iodo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 75530182
2,3-dibromo-6-(difluoromethyl)-5-(trifluoromethyl)pyridine
CID 134683525
[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium
CID 75406372
1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene
CID 161291916

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene (CID 118818409) is 1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1cc(C(F)(F)F)c(C(F)(F)F)cc1Br.
What is the InChIKey of 1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is UCLUALRJPPLCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrF9S/c10-5-1-3(7(11,12)13)4(8(14,15)16)2-6(5)20-9(17,18)19/h1-2H.
What are the key properties of 1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene?
1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 393.07 g/mol, XLogP of 6.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 118818409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).