2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile

C15H9Cl2F4NO2S — CID 19426439

IUPAC2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(Cl)c1SC(F)(F)C(F)F)C(=O)C1CC1
InChIInChI=1S/C15H9Cl2F4NO2S/c16-9-4-3-7(12(24)8(5-22)11(23)6-1-2-6)13(10(9)17)25-15(20,21)14(18)19/h3-4,6,8,14H,1-2H2
InChIKeyVBRIFAPHFCAYOY-UHFFFAOYSA-N
MW414.21 g/mol
LogP5.24
Rot. Bonds7

About 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile

2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile (PubChem CID 19426439) has the molecular formula C15H9Cl2F4NO2S and a molecular weight of 414.21 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile
PubChem CID19426439
Molecular FormulaC15H9Cl2F4NO2S
Molecular Weight414.21 g/mol
Exact Mass412.97
IUPAC Name2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(Cl)c1SC(F)(F)C(F)F)C(=O)C1CC1
InChIInChI=1S/C15H9Cl2F4NO2S/c16-9-4-3-7(12(24)8(5-22)11(23)6-1-2-6)13(10(9)17)25-15(20,21)14(18)19/h3-4,6,8,14H,1-2H2
InChIKeyVBRIFAPHFCAYOY-UHFFFAOYSA-N
XLogP5.24
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile (CID 19426439) is 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)c(Cl)c1SC(F)(F)C(F)F)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile?
The InChIKey is VBRIFAPHFCAYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F4NO2S/c16-9-4-3-7(12(24)8(5-22)11(23)6-1-2-6)13(10(9)17)25-15(20,21)14(18)19/h3-4,6,8,14H,1-2H2.
What are the key properties of 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile?
2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile has a molecular weight of 414.21 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 19426439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).