2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile

C9H5BrF3NS — CID 44550657

IUPAC2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile
SMILESN#CCc1cc(Br)ccc1SC(F)(F)F
InChIInChI=1S/C9H5BrF3NS/c10-7-1-2-8(15-9(11,12)13)6(5-7)3-4-14/h1-2,5H,3H2
InChIKeyJREBNCMFGHMCAS-UHFFFAOYSA-N
MW296.11 g/mol
LogP4.13
Rot. Bonds2

About 2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile

2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile (PubChem CID 44550657) has the molecular formula C9H5BrF3NS and a molecular weight of 296.11 g/mol. Its IUPAC name is 2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile
PubChem CID44550657
Molecular FormulaC9H5BrF3NS
Molecular Weight296.11 g/mol
Exact Mass294.93
IUPAC Name2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile
SMILESN#CCc1cc(Br)ccc1SC(F)(F)F
InChIInChI=1S/C9H5BrF3NS/c10-7-1-2-8(15-9(11,12)13)6(5-7)3-4-14/h1-2,5H,3H2
InChIKeyJREBNCMFGHMCAS-UHFFFAOYSA-N
XLogP4.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile?
The IUPAC name of 2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile (CID 44550657) is 2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile?
The canonical SMILES for 2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile is N#CCc1cc(Br)ccc1SC(F)(F)F.
What is the InChIKey of 2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile?
The InChIKey is JREBNCMFGHMCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NS/c10-7-1-2-8(15-9(11,12)13)6(5-7)3-4-14/h1-2,5H,3H2.
What are the key properties of 2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile?
2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile has a molecular weight of 296.11 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]acetonitrile is sourced from PubChem (CID 44550657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).