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

C15H12Cl2FNO2S — CID 19426440

IUPAC2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(Cl)c1SCCF)C(=O)C1CC1
InChIInChI=1S/C15H12Cl2FNO2S/c16-11-4-3-9(15(12(11)17)22-6-5-18)14(21)10(7-19)13(20)8-1-2-8/h3-4,8,10H,1-2,5-6H2
InChIKeyNHLPFZTVUWCNOU-UHFFFAOYSA-N
MW360.24 g/mol
LogP4.36
Rot. Bonds7

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

2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile (PubChem CID 19426440) has the molecular formula C15H12Cl2FNO2S and a molecular weight of 360.24 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile
PubChem CID19426440
Molecular FormulaC15H12Cl2FNO2S
Molecular Weight360.24 g/mol
Exact Mass358.99
IUPAC Name2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(Cl)c1SCCF)C(=O)C1CC1
InChIInChI=1S/C15H12Cl2FNO2S/c16-11-4-3-9(15(12(11)17)22-6-5-18)14(21)10(7-19)13(20)8-1-2-8/h3-4,8,10H,1-2,5-6H2
InChIKeyNHLPFZTVUWCNOU-UHFFFAOYSA-N
XLogP4.36
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile (CID 19426440) is 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)c(Cl)c1SCCF)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile?
The InChIKey is NHLPFZTVUWCNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2S/c16-11-4-3-9(15(12(11)17)22-6-5-18)14(21)10(7-19)13(20)8-1-2-8/h3-4,8,10H,1-2,5-6H2.
What are the key properties of 2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile?
2-(cyclopropanecarbonyl)-3-[3,4-dichloro-2-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile has a molecular weight of 360.24 g/mol, XLogP of 4.36, 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-(2-fluoroethylsulfanyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 19426440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).