3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile

C9H5F4NS — CID 79559751

IUPAC3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile
SMILESN#CC(Sc1ccccc1F)C(F)(F)F
InChIInChI=1S/C9H5F4NS/c10-6-3-1-2-4-7(6)15-8(5-14)9(11,12)13/h1-4,8H
InChIKeySVWFKMQWZVGHMV-UHFFFAOYSA-N
MW235.21 g/mol
LogP3.37
Rot. Bonds2

About 3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile

3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile (PubChem CID 79559751) has the molecular formula C9H5F4NS and a molecular weight of 235.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile
PubChem CID79559751
Molecular FormulaC9H5F4NS
Molecular Weight235.21 g/mol
Exact Mass235.01
IUPAC Name3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile
SMILESN#CC(Sc1ccccc1F)C(F)(F)F
InChIInChI=1S/C9H5F4NS/c10-6-3-1-2-4-7(6)15-8(5-14)9(11,12)13/h1-4,8H
InChIKeySVWFKMQWZVGHMV-UHFFFAOYSA-N
XLogP3.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile (CID 79559751) is 3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile is N#CC(Sc1ccccc1F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile?
The InChIKey is SVWFKMQWZVGHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4NS/c10-6-3-1-2-4-7(6)15-8(5-14)9(11,12)13/h1-4,8H.
What are the key properties of 3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile?
3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile has a molecular weight of 235.21 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile is sourced from PubChem (CID 79559751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).