[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate

C17H12ClFN2O3 — CID 46924921

IUPAC[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)NCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H12ClFN2O3/c18-14-7-12(3-6-15(14)19)9-21-16(22)10-24-17(23)13-4-1-11(8-20)2-5-13/h1-7H,9-10H2,(H,21,22)
InChIKeyWZGJDUUWSOAOIZ-UHFFFAOYSA-N
MW346.75 g/mol
LogP2.82
Rot. Bonds5

About [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate

[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 46924921) has the molecular formula C17H12ClFN2O3 and a molecular weight of 346.75 g/mol. Its IUPAC name is [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID46924921
Molecular FormulaC17H12ClFN2O3
Molecular Weight346.75 g/mol
Exact Mass346.05
IUPAC Name[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)NCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H12ClFN2O3/c18-14-7-12(3-6-15(14)19)9-21-16(22)10-24-17(23)13-4-1-11(8-20)2-5-13/h1-7H,9-10H2,(H,21,22)
InChIKeyWZGJDUUWSOAOIZ-UHFFFAOYSA-N
XLogP2.82
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
CID 46860445
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 8018219
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 2592336
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 46860564
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 71820622
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926049
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 71820659
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate
CID 46860400
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate (CID 46924921) is [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)NCc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is WZGJDUUWSOAOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3/c18-14-7-12(3-6-15(14)19)9-21-16(22)10-24-17(23)13-4-1-11(8-20)2-5-13/h1-7H,9-10H2,(H,21,22).
What are the key properties of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 346.75 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 46924921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).