2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile

C15H9BrF3NS — CID 19764848

IUPAC2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile
SMILESN#CCc1ccc(Sc2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H9BrF3NS/c16-12-7-11(15(17,18)19)8-14(9-12)21-13-3-1-10(2-4-13)5-6-20/h1-4,7-9H,5H2
InChIKeyWDLDTJCZZZXVPM-UHFFFAOYSA-N
MW372.21 g/mol
LogP5.69
Rot. Bonds3

About 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile

2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile (PubChem CID 19764848) has the molecular formula C15H9BrF3NS and a molecular weight of 372.21 g/mol. Its IUPAC name is 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile
PubChem CID19764848
Molecular FormulaC15H9BrF3NS
Molecular Weight372.21 g/mol
Exact Mass370.96
IUPAC Name2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile
SMILESN#CCc1ccc(Sc2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H9BrF3NS/c16-12-7-11(15(17,18)19)8-14(9-12)21-13-3-1-10(2-4-13)5-6-20/h1-4,7-9H,5H2
InChIKeyWDLDTJCZZZXVPM-UHFFFAOYSA-N
XLogP5.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.21
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile?
The IUPAC name of 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile (CID 19764848) is 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile is N#CCc1ccc(Sc2cc(Br)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile?
The InChIKey is WDLDTJCZZZXVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NS/c16-12-7-11(15(17,18)19)8-14(9-12)21-13-3-1-10(2-4-13)5-6-20/h1-4,7-9H,5H2.
What are the key properties of 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile?
2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile has a molecular weight of 372.21 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile is sourced from PubChem (CID 19764848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).