(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

C19H15ClF3N3O2 — CID 108855589

IUPAC(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H15ClF3N3O2/c1-2-28-15-6-3-13(4-7-15)26-18(27)12(10-24)11-25-14-5-8-17(20)16(9-14)19(21,22)23/h3-9,11,25H,2H2,1H3,(H,26,27)/b12-11-
InChIKeyWNHOUGDGIBLVIY-QXMHVHEDSA-N
MW409.80 g/mol
LogP5.22
Rot. Bonds6

About (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 108855589) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID108855589
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H15ClF3N3O2/c1-2-28-15-6-3-13(4-7-15)26-18(27)12(10-24)11-25-14-5-8-17(20)16(9-14)19(21,22)23/h3-9,11,25H,2H2,1H3,(H,26,27)/b12-11-
InChIKeyWNHOUGDGIBLVIY-QXMHVHEDSA-N
XLogP5.22
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.80
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxyphenyl)prop-2-enamide
CID 108855720
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
(Z)-3-(3-chloroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855593
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108858859
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826977
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate
CID 5208256
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855612
ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate
CID 108859150
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108858858

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 108855589) is (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is WNHOUGDGIBLVIY-QXMHVHEDSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-2-28-15-6-3-13(4-7-15)26-18(27)12(10-24)11-25-14-5-8-17(20)16(9-14)19(21,22)23/h3-9,11,25H,2H2,1H3,(H,26,27)/b12-11-.
What are the key properties of (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 409.80 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108855589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).