2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

C5H5ClF3NO2S — CID 174847331

IUPAC2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESN#CC(Cl)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C5H5ClF3NO2S/c6-4(3-10)13(11,12)2-1-5(7,8)9/h4H,1-2H2
InChIKeyZVLISYVITMGWJP-UHFFFAOYSA-N
MW235.61 g/mol
LogP1.44
Rot. Bonds3

About 2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (PubChem CID 174847331) has the molecular formula C5H5ClF3NO2S and a molecular weight of 235.61 g/mol. Its IUPAC name is 2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
PubChem CID174847331
Molecular FormulaC5H5ClF3NO2S
Molecular Weight235.61 g/mol
Exact Mass234.97
IUPAC Name2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESN#CC(Cl)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C5H5ClF3NO2S/c6-4(3-10)13(11,12)2-1-5(7,8)9/h4H,1-2H2
InChIKeyZVLISYVITMGWJP-UHFFFAOYSA-N
XLogP1.44
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.61
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The IUPAC name of 2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (CID 174847331) is 2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The canonical SMILES for 2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is N#CC(Cl)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The InChIKey is ZVLISYVITMGWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF3NO2S/c6-4(3-10)13(11,12)2-1-5(7,8)9/h4H,1-2H2.
What are the key properties of 2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile has a molecular weight of 235.61 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is sourced from PubChem (CID 174847331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).