(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane

C14H15F3N2O2 — CID 143933354

IUPAC(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
SMILESC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1.CC
InChIInChI=1S/C12H9F3N2O2.C2H6/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15;1-2/h2-5,18H,1H3,(H,17,19);1-2H3/b10-7-;
InChIKeySZMQCSBZQDVIDP-VEZAGKLZSA-N
MW300.28 g/mol
LogP4.03
Rot. Bonds2

About (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane

(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane (PubChem CID 143933354) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane.

Molecular Properties

Compound Name(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
PubChem CID143933354
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
SMILESC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1.CC
InChIInChI=1S/C12H9F3N2O2.C2H6/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15;1-2/h2-5,18H,1H3,(H,17,19);1-2H3/b10-7-;
InChIKeySZMQCSBZQDVIDP-VEZAGKLZSA-N
XLogP4.03
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide;methane
CID 157449407
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
(Z)-2-cyano-N-[4-(1-cycloprop-2-en-1-yl-1-fluoroethyl)phenyl]-3-hydroxybut-2-enamide
CID 163635628
CID 173306226
CID 173306226
(Z)-2-cyano-3-hydroxy-5-methoxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 67840614
(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
CID 69449324
(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727447
(Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54735328
(Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide
CID 150075770
(Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide
CID 67839983

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane?
The IUPAC name of (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane (CID 143933354) is (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane.
What is the SMILES notation for (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane?
The canonical SMILES for (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane is C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1.CC.
What is the InChIKey of (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane?
The InChIKey is SZMQCSBZQDVIDP-VEZAGKLZSA-N. The full InChI is InChI=1S/C12H9F3N2O2.C2H6/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15;1-2/h2-5,18H,1H3,(H,17,19);1-2H3/b10-7-;.
What are the key properties of (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane?
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane has a molecular weight of 300.28 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane is sourced from PubChem (CID 143933354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).