4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene

C18H8Br2F12S — CID 121349823

IUPAC4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(Br)cc1C(SC(c1cc(Br)ccc1C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H8Br2F12S/c19-7-1-3-11(15(21,22)23)9(5-7)13(17(27,28)29)33-14(18(30,31)32)10-6-8(20)2-4-12(10)16(24,25)26/h1-6,13-14H
InChIKeyFOSRRUFLQSVRPU-UHFFFAOYSA-N
MW644.11 g/mol
LogP9.89
Rot. Bonds4

About 4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene

4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene (PubChem CID 121349823) has the molecular formula C18H8Br2F12S and a molecular weight of 644.11 g/mol. Its IUPAC name is 4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene
PubChem CID121349823
Molecular FormulaC18H8Br2F12S
Molecular Weight644.11 g/mol
Exact Mass641.85
IUPAC Name4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(Br)cc1C(SC(c1cc(Br)ccc1C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H8Br2F12S/c19-7-1-3-11(15(21,22)23)9(5-7)13(17(27,28)29)33-14(18(30,31)32)10-6-8(20)2-4-12(10)16(24,25)26/h1-6,13-14H
InChIKeyFOSRRUFLQSVRPU-UHFFFAOYSA-N
XLogP9.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.11
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
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CID 107286776
[(5-bromo-2-methylphenyl)-[2-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105304800
4-bromo-1-[bromo-(4-fluorophenyl)methyl]-2-(trifluoromethyl)benzene
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1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
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CID 107332709

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene (CID 121349823) is 4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene is FC(F)(F)c1ccc(Br)cc1C(SC(c1cc(Br)ccc1C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene?
The InChIKey is FOSRRUFLQSVRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Br2F12S/c19-7-1-3-11(15(21,22)23)9(5-7)13(17(27,28)29)33-14(18(30,31)32)10-6-8(20)2-4-12(10)16(24,25)26/h1-6,13-14H.
What are the key properties of 4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene?
4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene has a molecular weight of 644.11 g/mol, XLogP of 9.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[1-[5-bromo-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 121349823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).