2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

C11H9ClF3NS — CID 59438874

IUPAC2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESN#CC(SCCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClF3NS/c12-9-3-1-8(2-4-9)10(7-16)17-6-5-11(13,14)15/h1-4,10H,5-6H2
InChIKeyNJPZZDLMSHTFJM-UHFFFAOYSA-N
MW279.71 g/mol
LogP4.59
Rot. Bonds4

About 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (PubChem CID 59438874) has the molecular formula C11H9ClF3NS and a molecular weight of 279.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
PubChem CID59438874
Molecular FormulaC11H9ClF3NS
Molecular Weight279.71 g/mol
Exact Mass279.01
IUPAC Name2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESN#CC(SCCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClF3NS/c12-9-3-1-8(2-4-9)10(7-16)17-6-5-11(13,14)15/h1-4,10H,5-6H2
InChIKeyNJPZZDLMSHTFJM-UHFFFAOYSA-N
XLogP4.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (CID 59438874) is 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is N#CC(SCCC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The InChIKey is NJPZZDLMSHTFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NS/c12-9-3-1-8(2-4-9)10(7-16)17-6-5-11(13,14)15/h1-4,10H,5-6H2.
What are the key properties of 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile has a molecular weight of 279.71 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is sourced from PubChem (CID 59438874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).