2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile

C15H15FN4O — CID 3638694

IUPAC2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile
SMILESCN(C)C(CC=NOCc1ccc(F)cc1)=C(C#N)C#N
InChIInChI=1S/C15H15FN4O/c1-20(2)15(13(9-17)10-18)7-8-19-21-11-12-3-5-14(16)6-4-12/h3-6,8H,7,11H2,1-2H3
InChIKeyFHLCVOZUODHQBT-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.58
Rot. Bonds6

About 2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile

2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile (PubChem CID 3638694) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile
PubChem CID3638694
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile
SMILESCN(C)C(CC=NOCc1ccc(F)cc1)=C(C#N)C#N
InChIInChI=1S/C15H15FN4O/c1-20(2)15(13(9-17)10-18)7-8-19-21-11-12-3-5-14(16)6-4-12/h3-6,8H,7,11H2,1-2H3
InChIKeyFHLCVOZUODHQBT-UHFFFAOYSA-N
XLogP2.58
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile?
The IUPAC name of 2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile (CID 3638694) is 2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile?
The canonical SMILES for 2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile is CN(C)C(CC=NOCc1ccc(F)cc1)=C(C#N)C#N.
What is the InChIKey of 2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile?
The InChIKey is FHLCVOZUODHQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-20(2)15(13(9-17)10-18)7-8-19-21-11-12-3-5-14(16)6-4-12/h3-6,8H,7,11H2,1-2H3.
What are the key properties of 2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile?
2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile has a molecular weight of 286.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-3-[(4-fluorophenyl)methoxyimino]propylidene]propanedinitrile is sourced from PubChem (CID 3638694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).