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

C16H12ClF2NO3 — CID 46860445

IUPAC[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClF2NO3/c17-13-7-10(1-6-14(13)19)8-20-15(21)9-23-16(22)11-2-4-12(18)5-3-11/h1-7H,8-9H2,(H,20,21)
InChIKeyDMNRQDHIHHKJTB-UHFFFAOYSA-N
MW339.73 g/mol
LogP3.09
Rot. Bonds5

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

[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate (PubChem CID 46860445) has the molecular formula C16H12ClF2NO3 and a molecular weight of 339.73 g/mol. Its IUPAC name is [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
PubChem CID46860445
Molecular FormulaC16H12ClF2NO3
Molecular Weight339.73 g/mol
Exact Mass339.05
IUPAC Name[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClF2NO3/c17-13-7-10(1-6-14(13)19)8-20-15(21)9-23-16(22)11-2-4-12(18)5-3-11/h1-7H,8-9H2,(H,20,21)
InChIKeyDMNRQDHIHHKJTB-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate with MolForge

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 46924921
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 46860564
[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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2099993
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2100173
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate
CID 46860400
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678473
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2364423
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525993
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate?
The IUPAC name of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate (CID 46860445) is [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate?
The canonical SMILES for [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate is O=C(COC(=O)c1ccc(F)cc1)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate?
The InChIKey is DMNRQDHIHHKJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO3/c17-13-7-10(1-6-14(13)19)8-20-15(21)9-23-16(22)11-2-4-12(18)5-3-11/h1-7H,8-9H2,(H,20,21).
What are the key properties of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate?
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate has a molecular weight of 339.73 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate is sourced from PubChem (CID 46860445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).