(1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide

C12H9F2N3O — CID 53257745

IUPAC(1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(F)c(F)c1)C(=O)C1CC1
InChIInChI=1S/C12H9F2N3O/c13-9-4-3-8(5-10(9)14)16-17-11(6-15)12(18)7-1-2-7/h3-5,7,16H,1-2H2/b17-11+
InChIKeyFCEOFYMEAPSUPH-GZTJUZNOSA-N
MW249.22 g/mol
LogP2.24
Rot. Bonds4

About (1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide

(1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide (PubChem CID 53257745) has the molecular formula C12H9F2N3O and a molecular weight of 249.22 g/mol. Its IUPAC name is (1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide
PubChem CID53257745
Molecular FormulaC12H9F2N3O
Molecular Weight249.22 g/mol
Exact Mass249.07
IUPAC Name(1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(F)c(F)c1)C(=O)C1CC1
InChIInChI=1S/C12H9F2N3O/c13-9-4-3-8(5-10(9)14)16-17-11(6-15)12(18)7-1-2-7/h3-5,7,16H,1-2H2/b17-11+
InChIKeyFCEOFYMEAPSUPH-GZTJUZNOSA-N
XLogP2.24
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide
CID 6369153
2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 2818912
(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide
CID 56693581
(1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide
CID 138502235
N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide
CID 587095
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
(1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979643
dimethyl 2-[(3,4-difluorophenyl)hydrazinylidene]propanedioate
CID 23118461
4-N-(3-cyanophenyl)-1-N-(3,4-difluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109151170
(1E)-N-(4-chloroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 177461949
(1Z)-2-amino-N-[4-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977730
4-amino-N-(3,4-difluorophenyl)cyclohexane-1-carboxamide
CID 60847397

Frequently Asked Questions

What is the IUPAC name of (1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide (CID 53257745) is (1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide is N#C/C(=N\Nc1ccc(F)c(F)c1)C(=O)C1CC1.
What is the InChIKey of (1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is FCEOFYMEAPSUPH-GZTJUZNOSA-N. The full InChI is InChI=1S/C12H9F2N3O/c13-9-4-3-8(5-10(9)14)16-17-11(6-15)12(18)7-1-2-7/h3-5,7,16H,1-2H2/b17-11+.
What are the key properties of (1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide?
(1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 249.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 53257745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).