(2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate

C15H11F2NO3 — CID 58981575

IUPAC(2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate
SMILESO=C(NCc1ccccc1)C(=O)Oc1ccc(F)cc1F
InChIInChI=1S/C15H11F2NO3/c16-11-6-7-13(12(17)8-11)21-15(20)14(19)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKeyPTFCSBAHVJTWFX-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.19
Rot. Bonds3

About (2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate

(2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate (PubChem CID 58981575) has the molecular formula C15H11F2NO3 and a molecular weight of 291.25 g/mol. Its IUPAC name is (2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate
PubChem CID58981575
Molecular FormulaC15H11F2NO3
Molecular Weight291.25 g/mol
Exact Mass291.07
IUPAC Name(2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate
SMILESO=C(NCc1ccccc1)C(=O)Oc1ccc(F)cc1F
InChIInChI=1S/C15H11F2NO3/c16-11-6-7-13(12(17)8-11)21-15(20)14(19)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKeyPTFCSBAHVJTWFX-UHFFFAOYSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(5-fluoro-2-methoxyphenyl)urea
CID 110774465
[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2338039
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate
CID 45268314
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]urea
CID 110775874
[2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate
CID 32939786
2-(2,4-difluorophenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 25236315
N-benzyl-2-(5-fluoro-2-methylphenoxy)acetamide
CID 102975403
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66548160
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
(2,4-difluorophenyl) propanoate
CID 18525986
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
(2,4-difluorophenyl) N-(3-hydroxypropyl)carbamate
CID 116819702

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate?
The IUPAC name of (2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate (CID 58981575) is (2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate.
What is the SMILES notation for (2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate?
The canonical SMILES for (2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate is O=C(NCc1ccccc1)C(=O)Oc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate?
The InChIKey is PTFCSBAHVJTWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO3/c16-11-6-7-13(12(17)8-11)21-15(20)14(19)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19).
What are the key properties of (2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate?
(2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate has a molecular weight of 291.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate is sourced from PubChem (CID 58981575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).