1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene

C15H12BrF3S — CID 68681740

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2Br)c(C)c1
InChIInChI=1S/C15H12BrF3S/c1-9-3-5-13(10(2)7-9)20-14-6-4-11(8-12(14)16)15(17,18)19/h3-8H,1-2H3
InChIKeyMXRHDNSNOOJMGE-UHFFFAOYSA-N
MW361.23 g/mol
LogP6.24
Rot. Bonds2

About 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene

1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene (PubChem CID 68681740) has the molecular formula C15H12BrF3S and a molecular weight of 361.23 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene
PubChem CID68681740
Molecular FormulaC15H12BrF3S
Molecular Weight361.23 g/mol
Exact Mass359.98
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2Br)c(C)c1
InChIInChI=1S/C15H12BrF3S/c1-9-3-5-13(10(2)7-9)20-14-6-4-11(8-12(14)16)15(17,18)19/h3-8H,1-2H3
InChIKeyMXRHDNSNOOJMGE-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.23
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene
CID 68683971
2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 163301322
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
6-(2,4-dimethylphenyl)sulfanyl-4-(trifluoromethyl)pyridin-2-amine
CID 102720134
4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid
CID 68685096
2,4-dimethyl-1-(2-methylphenyl)sulfanylbenzene
CID 18738941
1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene
CID 57385178
2,4-dimethyl-1-(trifluoromethylsulfanyl)benzene;ethane
CID 143231440
2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 115511373
(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
CID 63814157
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene (CID 68681740) is 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene is Cc1ccc(Sc2ccc(C(F)(F)F)cc2Br)c(C)c1.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene?
The InChIKey is MXRHDNSNOOJMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3S/c1-9-3-5-13(10(2)7-9)20-14-6-4-11(8-12(14)16)15(17,18)19/h3-8H,1-2H3.
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene?
1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene has a molecular weight of 361.23 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene is sourced from PubChem (CID 68681740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).