2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C13H14F5N3O — CID 143079590

IUPAC2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESC=C/C(CC(C#N)(C#N)CCC(F)(F)F)=N\OCC(C)(F)F
InChIInChI=1S/C13H14F5N3O/c1-3-10(21-22-9-11(2,14)15)6-12(7-19,8-20)4-5-13(16,17)18/h3H,1,4-6,9H2,2H3/b21-10+
InChIKeyXZFBLWVTDIITTJ-UFFVCSGVSA-N
MW323.27 g/mol
LogP3.97
Rot. Bonds8

About 2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 143079590) has the molecular formula C13H14F5N3O and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID143079590
Molecular FormulaC13H14F5N3O
Molecular Weight323.27 g/mol
Exact Mass323.11
IUPAC Name2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESC=C/C(CC(C#N)(C#N)CCC(F)(F)F)=N\OCC(C)(F)F
InChIInChI=1S/C13H14F5N3O/c1-3-10(21-22-9-11(2,14)15)6-12(7-19,8-20)4-5-13(16,17)18/h3H,1,4-6,9H2,2H3/b21-10+
InChIKeyXZFBLWVTDIITTJ-UFFVCSGVSA-N
XLogP3.97
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 143079590) is 2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is C=C/C(CC(C#N)(C#N)CCC(F)(F)F)=N\OCC(C)(F)F.
What is the InChIKey of 2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is XZFBLWVTDIITTJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C13H14F5N3O/c1-3-10(21-22-9-11(2,14)15)6-12(7-19,8-20)4-5-13(16,17)18/h3H,1,4-6,9H2,2H3/b21-10+.
What are the key properties of 2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 323.27 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 143079590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).