[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate

C18H13F3N2O3 — CID 7838762

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESN#CCN(C(=O)COC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)14-6-4-5-13(11-14)17(25)26-12-16(24)23(10-9-22)15-7-2-1-3-8-15/h1-8,11H,10,12H2
InChIKeyUGNUPXBIFONOJE-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.42
Rot. Bonds5

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate (PubChem CID 7838762) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
PubChem CID7838762
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESN#CCN(C(=O)COC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)14-6-4-5-13(11-14)17(25)26-12-16(24)23(10-9-22)15-7-2-1-3-8-15/h1-8,11H,10,12H2
InChIKeyUGNUPXBIFONOJE-UHFFFAOYSA-N
XLogP3.42
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55315754
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569478
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876211
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30819107
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7622979

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate (CID 7838762) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate is N#CCN(C(=O)COC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is UGNUPXBIFONOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c19-18(20,21)14-6-4-5-13(11-14)17(25)26-12-16(24)23(10-9-22)15-7-2-1-3-8-15/h1-8,11H,10,12H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 362.31 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 7838762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).