(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide

C17H13F2N3O — CID 108821585

IUPAC(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(F)cc1F
InChIInChI=1S/C17H13F2N3O/c1-11-4-2-3-5-15(11)22-17(23)12(9-20)10-21-16-7-6-13(18)8-14(16)19/h2-8,10,21H,1H3,(H,22,23)/b12-10-
InChIKeyCXSIFWITHDHLHG-BENRWUELSA-N
MW313.31 g/mol
LogP3.73
Rot. Bonds4

About (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide (PubChem CID 108821585) has the molecular formula C17H13F2N3O and a molecular weight of 313.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
PubChem CID108821585
Molecular FormulaC17H13F2N3O
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(F)cc1F
InChIInChI=1S/C17H13F2N3O/c1-11-4-2-3-5-15(11)22-17(23)12(9-20)10-21-16-7-6-13(18)8-14(16)19/h2-8,10,21H,1H3,(H,22,23)/b12-10-
InChIKeyCXSIFWITHDHLHG-BENRWUELSA-N
XLogP3.73
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.73
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)-2-cyano-3-(2,4-difluoroanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858027
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822704
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857281
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843121
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821583
(Z)-2-cyano-N-(2-methylphenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108821488
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,4-difluoroanilino)prop-2-enamide
CID 108815992
(Z)-2-cyano-3-(3-methoxyanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821409
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108844982
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108859233

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide (CID 108821585) is (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(F)cc1F.
What is the InChIKey of (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is CXSIFWITHDHLHG-BENRWUELSA-N. The full InChI is InChI=1S/C17H13F2N3O/c1-11-4-2-3-5-15(11)22-17(23)12(9-20)10-21-16-7-6-13(18)8-14(16)19/h2-8,10,21H,1H3,(H,22,23)/b12-10-.
What are the key properties of (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 313.31 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108821585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).