N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide

C19H10ClF3N4O2 — CID 155045841

IUPACN-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide
SMILESN#CC(=NNc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C19H10ClF3N4O2/c20-13-6-12(19(21,22)23)7-14(8-13)25-26-16(10-24)18(28)15-9-17(29-27-15)11-4-2-1-3-5-11/h1-9,25H
InChIKeyFOPKSQDSROZHSX-UHFFFAOYSA-N
MW418.76 g/mol
LogP5.19
Rot. Bonds5

About N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide

N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide (PubChem CID 155045841) has the molecular formula C19H10ClF3N4O2 and a molecular weight of 418.76 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide
PubChem CID155045841
Molecular FormulaC19H10ClF3N4O2
Molecular Weight418.76 g/mol
Exact Mass418.04
IUPAC NameN-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide
SMILESN#CC(=NNc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C19H10ClF3N4O2/c20-13-6-12(19(21,22)23)7-14(8-13)25-26-16(10-24)18(28)15-9-17(29-27-15)11-4-2-1-3-5-11/h1-9,25H
InChIKeyFOPKSQDSROZHSX-UHFFFAOYSA-N
XLogP5.19
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.76
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide
CID 2740325
5-[3-chloro-5-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111243
1-(3,5-dichlorophenyl)-3-(5-phenyl-1,2-oxazol-3-yl)urea
CID 108812735
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 71711932
(1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
CID 171377360
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide
CID 71712071
(1E)-N-(3,5-dichloroanilino)-2-(3,4-dimethoxyphenyl)-2-oxoethanimidoyl cyanide
CID 135348499
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 116699288
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863892
2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
CID 78155214
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 110313220
N-(3-chloroanilino)-2-(furan-2-yl)-2-oxoethanimidoyl cyanide
CID 2804250

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide (CID 155045841) is N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide is N#CC(=NNc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccccc2)on1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide?
The InChIKey is FOPKSQDSROZHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N4O2/c20-13-6-12(19(21,22)23)7-14(8-13)25-26-16(10-24)18(28)15-9-17(29-27-15)11-4-2-1-3-5-11/h1-9,25H.
What are the key properties of N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide?
N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide has a molecular weight of 418.76 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide is sourced from PubChem (CID 155045841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).