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

C5H4Cl2F3NO2S — CID 141474365

IUPAC2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESN#CC(Cl)(Cl)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C5H4Cl2F3NO2S/c6-4(7,3-11)14(12,13)2-1-5(8,9)10/h1-2H2
InChIKeyQEZOKPXMJMRSBV-UHFFFAOYSA-N
MW270.06 g/mol
LogP2.01
Rot. Bonds3

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

2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (PubChem CID 141474365) has the molecular formula C5H4Cl2F3NO2S and a molecular weight of 270.06 g/mol. Its IUPAC name is 2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
PubChem CID141474365
Molecular FormulaC5H4Cl2F3NO2S
Molecular Weight270.06 g/mol
Exact Mass268.93
IUPAC Name2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESN#CC(Cl)(Cl)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C5H4Cl2F3NO2S/c6-4(7,3-11)14(12,13)2-1-5(8,9)10/h1-2H2
InChIKeyQEZOKPXMJMRSBV-UHFFFAOYSA-N
XLogP2.01
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.06
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3,3-Trifluoropropylsulfonyl)acetonitrile
CID 57425671
2-(3,3-Difluoropropylsulfonyl)acetonitrile
CID 84658889
2-(1,2-Dichloro-1,2,2-trifluoroethyl)sulfonylacetonitrile
CID 140260628
2-(1,1-Dichloro-2,2,2-trifluoroethyl)sulfonylacetonitrile
CID 140260678
2-(1-Chloro-1,3,3,3-tetrafluoropropyl)sulfonylacetonitrile
CID 140260683
2-Chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile
CID 141474376
2-Chloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
CID 174847331
2-Chloro-2-(2,3,3-trifluoropropylsulfonyl)acetonitrile
CID 174847339
3-(4-Chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonylpropanenitrile
CID 101699817
2-(2,2-Dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile
CID 154214748
2-(2,3-Dichloro-2,3,3-trifluoropropyl)sulfonylacetonitrile
CID 154344213
2-(3,3,3-Trichloropropylsulfonyl)acetonitrile
CID 141474288

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The IUPAC name of 2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (CID 141474365) is 2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The canonical SMILES for 2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is N#CC(Cl)(Cl)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The InChIKey is QEZOKPXMJMRSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2F3NO2S/c6-4(7,3-11)14(12,13)2-1-5(8,9)10/h1-2H2.
What are the key properties of 2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile has a molecular weight of 270.06 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is sourced from PubChem (CID 141474365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).