(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide

C18H14Cl2FN3O — CID 108825341

IUPAC(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(F)c1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2FN3O/c19-15-5-2-6-16(17(15)20)24-18(25)13(10-22)11-23-8-7-12-3-1-4-14(21)9-12/h1-6,9,11,23H,7-8H2,(H,24,25)/b13-11-
InChIKeyQVJHAVNDRDFLAY-QBFSEMIESA-N
MW378.23 g/mol
LogP4.31
Rot. Bonds6

About (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide (PubChem CID 108825341) has the molecular formula C18H14Cl2FN3O and a molecular weight of 378.23 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
PubChem CID108825341
Molecular FormulaC18H14Cl2FN3O
Molecular Weight378.23 g/mol
Exact Mass377.05
IUPAC Name(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(F)c1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2FN3O/c19-15-5-2-6-16(17(15)20)24-18(25)13(10-22)11-23-8-7-12-3-1-4-14(21)9-12/h1-6,9,11,23H,7-8H2,(H,24,25)/b13-11-
InChIKeyQVJHAVNDRDFLAY-QBFSEMIESA-N
XLogP4.31
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108853952
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108852087
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108825239
(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825100
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108849486
3-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816393
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108823850
butyl 2-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856190
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108815287
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825051
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825180
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855446

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide (CID 108825341) is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide is N#C/C(=C/NCCc1cccc(F)c1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide?
The InChIKey is QVJHAVNDRDFLAY-QBFSEMIESA-N. The full InChI is InChI=1S/C18H14Cl2FN3O/c19-15-5-2-6-16(17(15)20)24-18(25)13(10-22)11-23-8-7-12-3-1-4-14(21)9-12/h1-6,9,11,23H,7-8H2,(H,24,25)/b13-11-.
What are the key properties of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide?
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide has a molecular weight of 378.23 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108825341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).