(E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide

C12H12FN3O — CID 705673

IUPAC(E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide
SMILESCN(C)/C=C(\C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H12FN3O/c1-16(2)8-9(7-14)12(17)15-11-5-3-10(13)4-6-11/h3-6,8H,1-2H3,(H,15,17)/b9-8+
InChIKeyVFNBJZDUYCFFLY-CMDGGOBGSA-N
MW233.25 g/mol
LogP1.73
Rot. Bonds3

About (E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 705673) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is (E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide
PubChem CID705673
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name(E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide
SMILESCN(C)/C=C(\C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H12FN3O/c1-16(2)8-9(7-14)12(17)15-11-5-3-10(13)4-6-11/h3-6,8H,1-2H3,(H,15,17)/b9-8+
InChIKeyVFNBJZDUYCFFLY-CMDGGOBGSA-N
XLogP1.73
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide (CID 705673) is (E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide is CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is VFNBJZDUYCFFLY-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-16(2)8-9(7-14)12(17)15-11-5-3-10(13)4-6-11/h3-6,8H,1-2H3,(H,15,17)/b9-8+.
What are the key properties of (E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 233.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(dimethylamino)-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 705673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).