(Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile

C12H10F2N2O — CID 67791369

IUPAC(Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(/C#N)C(=O)c1c(F)cccc1F
InChIInChI=1S/C12H10F2N2O/c1-16(2)7-8(6-15)12(17)11-9(13)4-3-5-10(11)14/h3-5,7H,1-2H3/b8-7-
InChIKeyCKUIUEUTHSQCCF-FPLPWBNLSA-N
MW236.22 g/mol
LogP2.12
Rot. Bonds3

About (Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile

(Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile (PubChem CID 67791369) has the molecular formula C12H10F2N2O and a molecular weight of 236.22 g/mol. Its IUPAC name is (Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
PubChem CID67791369
Molecular FormulaC12H10F2N2O
Molecular Weight236.22 g/mol
Exact Mass236.08
IUPAC Name(Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(/C#N)C(=O)c1c(F)cccc1F
InChIInChI=1S/C12H10F2N2O/c1-16(2)7-8(6-15)12(17)11-9(13)4-3-5-10(11)14/h3-5,7H,1-2H3/b8-7-
InChIKeyCKUIUEUTHSQCCF-FPLPWBNLSA-N
XLogP2.12
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.12
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 (Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile (CID 67791369) is (Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile is CN(C)/C=C(/C#N)C(=O)c1c(F)cccc1F.
What is the InChIKey of (Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is CKUIUEUTHSQCCF-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H10F2N2O/c1-16(2)7-8(6-15)12(17)11-9(13)4-3-5-10(11)14/h3-5,7H,1-2H3/b8-7-.
What are the key properties of (Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile?
(Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 236.22 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 67791369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).