2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile

C13H8F4N2O — CID 54343569

IUPAC2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile
SMILESN#CC(/C=N/C1CC1)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C13H8F4N2O/c14-9-3-8(10(15)12(17)11(9)16)13(20)6(4-18)5-19-7-1-2-7/h3,5-7H,1-2H2/b19-5+
InChIKeyUARIFFMSZOWHHI-PTXOJBNSSA-N
MW284.21 g/mol
LogP2.80
Rot. Bonds4

About 2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile

2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile (PubChem CID 54343569) has the molecular formula C13H8F4N2O and a molecular weight of 284.21 g/mol. Its IUPAC name is 2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile
PubChem CID54343569
Molecular FormulaC13H8F4N2O
Molecular Weight284.21 g/mol
Exact Mass284.06
IUPAC Name2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile
SMILESN#CC(/C=N/C1CC1)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C13H8F4N2O/c14-9-3-8(10(15)12(17)11(9)16)13(20)6(4-18)5-19-7-1-2-7/h3,5-7H,1-2H2/b19-5+
InChIKeyUARIFFMSZOWHHI-PTXOJBNSSA-N
XLogP2.80
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile?
The IUPAC name of 2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile (CID 54343569) is 2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile.
What is the SMILES notation for 2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile?
The canonical SMILES for 2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile is N#CC(/C=N/C1CC1)C(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile?
The InChIKey is UARIFFMSZOWHHI-PTXOJBNSSA-N. The full InChI is InChI=1S/C13H8F4N2O/c14-9-3-8(10(15)12(17)11(9)16)13(20)6(4-18)5-19-7-1-2-7/h3,5-7H,1-2H2/b19-5+.
What are the key properties of 2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile?
2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile has a molecular weight of 284.21 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanenitrile is sourced from PubChem (CID 54343569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).