(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide

C17H13ClFN3O — CID 108823783

IUPAC(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\Nc1cccc(F)c1
InChIInChI=1S/C17H13ClFN3O/c1-11-15(18)6-3-7-16(11)22-17(23)12(9-20)10-21-14-5-2-4-13(19)8-14/h2-8,10,21H,1H3,(H,22,23)/b12-10-
InChIKeyWKGJBSHRMJRVHT-BENRWUELSA-N
MW329.76 g/mol
LogP4.25
Rot. Bonds4

About (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide (PubChem CID 108823783) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
PubChem CID108823783
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\Nc1cccc(F)c1
InChIInChI=1S/C17H13ClFN3O/c1-11-15(18)6-3-7-16(11)22-17(23)12(9-20)10-21-14-5-2-4-13(19)8-14/h2-8,10,21H,1H3,(H,22,23)/b12-10-
InChIKeyWKGJBSHRMJRVHT-BENRWUELSA-N
XLogP4.25
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 54.25
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-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(pyridin-3-ylamino)prop-2-enamide
CID 108823702
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108823607
(Z)-2-cyano-3-(3,4-dichloroanilino)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857354
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
(Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823736
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108818841
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825141
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108824998
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108823601

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide (CID 108823783) is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\Nc1cccc(F)c1.
What is the InChIKey of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
The InChIKey is WKGJBSHRMJRVHT-BENRWUELSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c1-11-15(18)6-3-7-16(11)22-17(23)12(9-20)10-21-14-5-2-4-13(19)8-14/h2-8,10,21H,1H3,(H,22,23)/b12-10-.
What are the key properties of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide has a molecular weight of 329.76 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide is sourced from PubChem (CID 108823783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).