(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide

C18H13ClF2N2O — CID 86904225

IUPAC(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide
SMILESC/C(=C/C(=O)NC(C#N)c1ccc(F)cc1F)c1ccccc1Cl
InChIInChI=1S/C18H13ClF2N2O/c1-11(13-4-2-3-5-15(13)19)8-18(24)23-17(10-22)14-7-6-12(20)9-16(14)21/h2-9,17H,1H3,(H,23,24)/b11-8-
InChIKeyNPLVCFUJAJMLCO-FLIBITNWSA-N
MW346.76 g/mol
LogP4.40
Rot. Bonds4

About (Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide

(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide (PubChem CID 86904225) has the molecular formula C18H13ClF2N2O and a molecular weight of 346.76 g/mol. Its IUPAC name is (Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide
PubChem CID86904225
Molecular FormulaC18H13ClF2N2O
Molecular Weight346.76 g/mol
Exact Mass346.07
IUPAC Name(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide
SMILESC/C(=C/C(=O)NC(C#N)c1ccc(F)cc1F)c1ccccc1Cl
InChIInChI=1S/C18H13ClF2N2O/c1-11(13-4-2-3-5-15(13)19)8-18(24)23-17(10-22)14-7-6-12(20)9-16(14)21/h2-9,17H,1H3,(H,23,24)/b11-8-
InChIKeyNPLVCFUJAJMLCO-FLIBITNWSA-N
XLogP4.40
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560290
(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 56584569
N-[cyano-(2,4-difluorophenyl)methyl]-4-phenylbenzamide
CID 56536876
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56536847
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56537280
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56584406
3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524
2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide
CID 132967837
3-(2-chlorophenyl)but-2-enenitrile
CID 76913812
N-[(S)-cyano-(2,4-difluorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide
CID 95771522
2-(2-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-3-oxopropanenitrile
CID 63037595
(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 56536824

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide?
The IUPAC name of (Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide (CID 86904225) is (Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide.
What is the SMILES notation for (Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide?
The canonical SMILES for (Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide is C/C(=C/C(=O)NC(C#N)c1ccc(F)cc1F)c1ccccc1Cl.
What is the InChIKey of (Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide?
The InChIKey is NPLVCFUJAJMLCO-FLIBITNWSA-N. The full InChI is InChI=1S/C18H13ClF2N2O/c1-11(13-4-2-3-5-15(13)19)8-18(24)23-17(10-22)14-7-6-12(20)9-16(14)21/h2-9,17H,1H3,(H,23,24)/b11-8-.
What are the key properties of (Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide?
(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide has a molecular weight of 346.76 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide is sourced from PubChem (CID 86904225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).