[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate

C17H13FN2O3 — CID 7863913

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
SMILESN#CCN(C(=O)COC(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C17H13FN2O3/c18-15-9-5-4-8-14(15)17(22)23-12-16(21)20(11-10-19)13-6-2-1-3-7-13/h1-9H,11-12H2
InChIKeyWTJRHRBUJZCHIW-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.54
Rot. Bonds5

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate (PubChem CID 7863913) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
PubChem CID7863913
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
SMILESN#CCN(C(=O)COC(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C17H13FN2O3/c18-15-9-5-4-8-14(15)17(22)23-12-16(21)20(11-10-19)13-6-2-1-3-7-13/h1-9H,11-12H2
InChIKeyWTJRHRBUJZCHIW-UHFFFAOYSA-N
XLogP2.54
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.54
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] 2-fluoro-4-methoxybenzoate
CID 8509401
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867425
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764903
N-(cyanomethyl)-2-fluoro-N-phenylbenzamide
CID 82131953
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661354
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569478
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830664

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate (CID 7863913) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate is N#CCN(C(=O)COC(=O)c1ccccc1F)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is WTJRHRBUJZCHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c18-15-9-5-4-8-14(15)17(22)23-12-16(21)20(11-10-19)13-6-2-1-3-7-13/h1-9H,11-12H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 312.30 g/mol, XLogP of 2.54, 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] 2-fluorobenzoate is sourced from PubChem (CID 7863913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).