1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane

C25H19Br2ClF6OS — CID 162054790

IUPAC1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane
SMILESFC(F)(F)c1ccc(Br)c(SC2CCOC(c3ccc(Cl)cc3)C2)c1.FC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrClF3OS.C7H4BrF3/c19-15-6-3-12(18(21,22)23)9-17(15)25-14-7-8-24-16(10-14)11-1-4-13(20)5-2-11;8-6-3-1-5(2-4-6)7(9,10)11/h1-6,9,14,16H,7-8,10H2;1-4H
InChIKeyYZAMCQVHITUWIJ-UHFFFAOYSA-N
MW676.74 g/mol
LogP10.60
Rot. Bonds3

About 1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane

1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane (PubChem CID 162054790) has the molecular formula C25H19Br2ClF6OS and a molecular weight of 676.74 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane.

Molecular Properties

Compound Name1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane
PubChem CID162054790
Molecular FormulaC25H19Br2ClF6OS
Molecular Weight676.74 g/mol
Exact Mass673.91
IUPAC Name1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane
SMILESFC(F)(F)c1ccc(Br)c(SC2CCOC(c3ccc(Cl)cc3)C2)c1.FC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrClF3OS.C7H4BrF3/c19-15-6-3-12(18(21,22)23)9-17(15)25-14-7-8-24-16(10-14)11-1-4-13(20)5-2-11;8-6-3-1-5(2-4-6)7(9,10)11/h1-6,9,14,16H,7-8,10H2;1-4H
InChIKeyYZAMCQVHITUWIJ-UHFFFAOYSA-N
XLogP10.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane
CID 118432440
[(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate
CID 24770066
2-[4-(trifluoromethyl)phenyl]oxolane
CID 72665644
2-[4-(trifluoromethyl)phenyl]morpholine
CID 3756313
1-bromo-2-(4-chlorophenyl)-4-(trifluoromethyl)benzene
CID 170795050
[(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol
CID 162419215
(2R,3S)-3-chloro-2-[4-(trifluoromethyl)phenyl]oxolane
CID 102201360
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
(2R)-2-(4-chlorophenyl)oxolane
CID 54328866
3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
CID 126744216
1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
CID 118434196
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine
CID 162340810

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane?
The IUPAC name of 1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane (CID 162054790) is 1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane.
What is the SMILES notation for 1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane?
The canonical SMILES for 1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane is FC(F)(F)c1ccc(Br)c(SC2CCOC(c3ccc(Cl)cc3)C2)c1.FC(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane?
The InChIKey is YZAMCQVHITUWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClF3OS.C7H4BrF3/c19-15-6-3-12(18(21,22)23)9-17(15)25-14-7-8-24-16(10-14)11-1-4-13(20)5-2-11;8-6-3-1-5(2-4-6)7(9,10)11/h1-6,9,14,16H,7-8,10H2;1-4H.
What are the key properties of 1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane?
1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane has a molecular weight of 676.74 g/mol, XLogP of 10.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane is sourced from PubChem (CID 162054790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).