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

C16H14FNO3 — CID 902750

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO3/c1-18-14-5-3-2-4-13(14)16(20)21-10-15(19)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3
InChIKeyXRNPOSZWZPHRSJ-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.91
Rot. Bonds5

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

[2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 902750) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID902750
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO3/c1-18-14-5-3-2-4-13(14)16(20)21-10-15(19)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3
InChIKeyXRNPOSZWZPHRSJ-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate (CID 902750) is [2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is XRNPOSZWZPHRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-18-14-5-3-2-4-13(14)16(20)21-10-15(19)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 287.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 902750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).