3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile

C7H6F3N3S — CID 107780140

IUPAC3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile
SMILESN#CC(CSc1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C7H6F3N3S/c8-7(9,10)5(3-11)4-14-6-12-1-2-13-6/h1-2,5H,4H2,(H,12,13)
InChIKeyPAHPYDNBLHXMOO-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.20
Rot. Bonds3

About 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile

3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile (PubChem CID 107780140) has the molecular formula C7H6F3N3S and a molecular weight of 221.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile
PubChem CID107780140
Molecular FormulaC7H6F3N3S
Molecular Weight221.21 g/mol
Exact Mass221.02
IUPAC Name3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile
SMILESN#CC(CSc1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C7H6F3N3S/c8-7(9,10)5(3-11)4-14-6-12-1-2-13-6/h1-2,5H,4H2,(H,12,13)
InChIKeyPAHPYDNBLHXMOO-UHFFFAOYSA-N
XLogP2.20
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile (CID 107780140) is 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile is N#CC(CSc1ncc[nH]1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile?
The InChIKey is PAHPYDNBLHXMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3S/c8-7(9,10)5(3-11)4-14-6-12-1-2-13-6/h1-2,5H,4H2,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile?
3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile has a molecular weight of 221.21 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile is sourced from PubChem (CID 107780140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).