(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C18H15ClFN3O — CID 108857958

IUPAC(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(F)c(Cl)c2)c(C)c1
InChIInChI=1S/C18H15ClFN3O/c1-11-3-6-17(12(2)7-11)23-18(24)13(9-21)10-22-14-4-5-16(20)15(19)8-14/h3-8,10,22H,1-2H3,(H,23,24)/b13-10-
InChIKeyYSAXCZIKUNNGMS-RAXLEYEMSA-N
MW343.79 g/mol
LogP4.55
Rot. Bonds4

About (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 108857958) has the molecular formula C18H15ClFN3O and a molecular weight of 343.79 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID108857958
Molecular FormulaC18H15ClFN3O
Molecular Weight343.79 g/mol
Exact Mass343.09
IUPAC Name(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(F)c(Cl)c2)c(C)c1
InChIInChI=1S/C18H15ClFN3O/c1-11-3-6-17(12(2)7-11)23-18(24)13(9-21)10-22-14-4-5-16(20)15(19)8-14/h3-8,10,22H,1-2H3,(H,23,24)/b13-10-
InChIKeyYSAXCZIKUNNGMS-RAXLEYEMSA-N
XLogP4.55
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 54.55
H-Bond Donors ≤ 52
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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Related Compounds

(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817414
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858027
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,4-dimethylanilino)prop-2-enamide
CID 108821755
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857852
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857925
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821143
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857985
methyl 2-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851627
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860528
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108849985
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108824365
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 108857958) is (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(F)c(Cl)c2)c(C)c1.
What is the InChIKey of (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is YSAXCZIKUNNGMS-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H15ClFN3O/c1-11-3-6-17(12(2)7-11)23-18(24)13(9-21)10-22-14-4-5-16(20)15(19)8-14/h3-8,10,22H,1-2H3,(H,23,24)/b13-10-.
What are the key properties of (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 343.79 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108857958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).