(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide

C14H13ClF3N3O2 — CID 108859031

IUPAC(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
SMILESCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CCO
InChIInChI=1S/C14H13ClF3N3O2/c1-21(4-5-22)8-9(7-19)13(23)20-10-2-3-12(15)11(6-10)14(16,17)18/h2-3,6,8,22H,4-5H2,1H3,(H,20,23)/b9-8-
InChIKeyZHQALQCYXGYGSP-HJWRWDBZSA-N
MW347.72 g/mol
LogP2.63
Rot. Bonds5

About (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide

(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide (PubChem CID 108859031) has the molecular formula C14H13ClF3N3O2 and a molecular weight of 347.72 g/mol. Its IUPAC name is (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
PubChem CID108859031
Molecular FormulaC14H13ClF3N3O2
Molecular Weight347.72 g/mol
Exact Mass347.06
IUPAC Name(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
SMILESCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CCO
InChIInChI=1S/C14H13ClF3N3O2/c1-21(4-5-22)8-9(7-19)13(23)20-10-2-3-12(15)11(6-10)14(16,17)18/h2-3,6,8,22H,4-5H2,1H3,(H,20,23)/b9-8-
InChIKeyZHQALQCYXGYGSP-HJWRWDBZSA-N
XLogP2.63
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 52.63
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)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108822218
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108858865
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108815146
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108858859
(Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859029
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
CID 108859188
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108859115
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819608

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide (CID 108859031) is (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide is CN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CCO.
What is the InChIKey of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The InChIKey is ZHQALQCYXGYGSP-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H13ClF3N3O2/c1-21(4-5-22)8-9(7-19)13(23)20-10-2-3-12(15)11(6-10)14(16,17)18/h2-3,6,8,22H,4-5H2,1H3,(H,20,23)/b9-8-.
What are the key properties of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide has a molecular weight of 347.72 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide is sourced from PubChem (CID 108859031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).