(E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile

C12H11FN2O — CID 14673988

IUPAC(E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1ccccc1F
InChIInChI=1S/C12H11FN2O/c1-15(2)8-9(7-14)12(16)10-5-3-4-6-11(10)13/h3-6,8H,1-2H3/b9-8+
InChIKeyKUUOEUPWHQUSLA-CMDGGOBGSA-N
MW218.23 g/mol
LogP1.98
Rot. Bonds3

About (E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile

(E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile (PubChem CID 14673988) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile
PubChem CID14673988
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name(E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1ccccc1F
InChIInChI=1S/C12H11FN2O/c1-15(2)8-9(7-14)12(16)10-5-3-4-6-11(10)13/h3-6,8H,1-2H3/b9-8+
InChIKeyKUUOEUPWHQUSLA-CMDGGOBGSA-N
XLogP1.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
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)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile (CID 14673988) is (E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile is CN(C)/C=C(\C#N)C(=O)c1ccccc1F.
What is the InChIKey of (E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The InChIKey is KUUOEUPWHQUSLA-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-15(2)8-9(7-14)12(16)10-5-3-4-6-11(10)13/h3-6,8H,1-2H3/b9-8+.
What are the key properties of (E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile?
(E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile has a molecular weight of 218.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 14673988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).