2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene

C8H5BrF4S — CID 135278603

IUPAC2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESFc1ccc(SCC(F)(F)F)cc1Br
InChIInChI=1S/C8H5BrF4S/c9-6-3-5(1-2-7(6)10)14-4-8(11,12)13/h1-3H,4H2
InChIKeyQJTYJAXAIFIOBA-UHFFFAOYSA-N
MW289.09 g/mol
LogP4.24
Rot. Bonds2

About 2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene

2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 135278603) has the molecular formula C8H5BrF4S and a molecular weight of 289.09 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID135278603
Molecular FormulaC8H5BrF4S
Molecular Weight289.09 g/mol
Exact Mass287.92
IUPAC Name2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESFc1ccc(SCC(F)(F)F)cc1Br
InChIInChI=1S/C8H5BrF4S/c9-6-3-5(1-2-7(6)10)14-4-8(11,12)13/h1-3H,4H2
InChIKeyQJTYJAXAIFIOBA-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-1-fluoro-4-methylsulfanylbenzene
CID 83409864
2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193761
2-(4-bromobutoxy)-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 70447172
(1R)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171200921
[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384694
(1R)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171200922
N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79747602
1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene
CID 112736331
2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
CID 63458750
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 115818932
1-(3-bromo-4-fluorophenyl)-5,5,5-trifluoropentan-2-ol
CID 79954757

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene (CID 135278603) is 2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene is Fc1ccc(SCC(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is QJTYJAXAIFIOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF4S/c9-6-3-5(1-2-7(6)10)14-4-8(11,12)13/h1-3H,4H2.
What are the key properties of 2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene?
2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 289.09 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 135278603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).