[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate

C16H13ClFNO3 — CID 2629130

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3/c17-13-5-3-12(4-6-13)16(21)22-10-15(20)19-9-11-1-7-14(18)8-2-11/h1-8H,9-10H2,(H,19,20)
InChIKeyLHZFEQZTWSLESS-UHFFFAOYSA-N
MW321.74 g/mol
LogP2.95
Rot. Bonds5

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate (PubChem CID 2629130) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
PubChem CID2629130
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3/c17-13-5-3-12(4-6-13)16(21)22-10-15(20)19-9-11-1-7-14(18)8-2-11/h1-8H,9-10H2,(H,19,20)
InChIKeyLHZFEQZTWSLESS-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
CID 46860445
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2100173
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678473
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2099993
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837297
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744194
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204316
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543557
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584207
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate (CID 2629130) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is LHZFEQZTWSLESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c17-13-5-3-12(4-6-13)16(21)22-10-15(20)19-9-11-1-7-14(18)8-2-11/h1-8H,9-10H2,(H,19,20).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 321.74 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 2629130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).