(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C16H10Cl2FN3O — CID 108860528

IUPAC(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(F)c(Cl)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H10Cl2FN3O/c17-11-2-1-3-13(6-11)22-16(23)10(8-20)9-21-12-4-5-15(19)14(18)7-12/h1-7,9,21H,(H,22,23)/b10-9-
InChIKeyJZARKTAMMZMKFE-KTKRTIGZSA-N
MW350.18 g/mol
LogP4.59
Rot. Bonds4

About (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 108860528) has the molecular formula C16H10Cl2FN3O and a molecular weight of 350.18 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID108860528
Molecular FormulaC16H10Cl2FN3O
Molecular Weight350.18 g/mol
Exact Mass349.02
IUPAC Name(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(F)c(Cl)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H10Cl2FN3O/c17-11-2-1-3-13(6-11)22-16(23)10(8-20)9-21-12-4-5-15(19)14(18)7-12/h1-7,9,21H,(H,22,23)/b10-9-
InChIKeyJZARKTAMMZMKFE-KTKRTIGZSA-N
XLogP4.59
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 54.59
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-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108860591
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817414
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816915
(Z)-3-(2-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920704
(Z)-3-(3-chloroanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828471
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855720
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 40598329
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 108860528) is (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/Nc1ccc(F)c(Cl)c1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is JZARKTAMMZMKFE-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H10Cl2FN3O/c17-11-2-1-3-13(6-11)22-16(23)10(8-20)9-21-12-4-5-15(19)14(18)7-12/h1-7,9,21H,(H,22,23)/b10-9-.
What are the key properties of (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 350.18 g/mol, XLogP of 4.59, 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)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108860528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).