[2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate

C13H16FNO4 — CID 140995964

IUPAC[2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate
SMILESCC(=O)OC(O)C(=O)N(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C13H16FNO4/c1-8(2)15(11-6-4-10(14)5-7-11)12(17)13(18)19-9(3)16/h4-8,13,18H,1-3H3
InChIKeyHHQJFMCDIIQECJ-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.45
Rot. Bonds4

About [2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate

[2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate (PubChem CID 140995964) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is [2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate
PubChem CID140995964
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name[2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate
SMILESCC(=O)OC(O)C(=O)N(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C13H16FNO4/c1-8(2)15(11-6-4-10(14)5-7-11)12(17)13(18)19-9(3)16/h4-8,13,18H,1-3H3
InChIKeyHHQJFMCDIIQECJ-UHFFFAOYSA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl] acetate
CID 10220637
N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide
CID 169440701
N-(4-fluorophenyl)-N-propan-2-ylpropanamide
CID 18339665
N-(4-fluorophenyl)-N-propan-2-ylacetamide;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 88710742
ethyl N-(4-fluorophenyl)-N-propan-2-ylcarbamate
CID 117061413
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
tert-butyl N-(4-fluorophenyl)-N-(1-oxopropan-2-yl)carbamate
CID 87606141
2-chloro-N-(4-chlorophenyl)-N-propan-2-ylpropanamide
CID 15045876
2-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]oxypropanoic acid
CID 166249701
2-(4-fluoro-N-(4-fluorophenyl)anilino)propanoic acid
CID 139511058
[(1R)-1-(4-fluorophenyl)prop-2-ynyl] acetate
CID 101256864

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate?
The IUPAC name of [2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate (CID 140995964) is [2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate.
What is the SMILES notation for [2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate?
The canonical SMILES for [2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate is CC(=O)OC(O)C(=O)N(c1ccc(F)cc1)C(C)C.
What is the InChIKey of [2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate?
The InChIKey is HHQJFMCDIIQECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-8(2)15(11-6-4-10(14)5-7-11)12(17)13(18)19-9(3)16/h4-8,13,18H,1-3H3.
What are the key properties of [2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate?
[2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate has a molecular weight of 269.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate is sourced from PubChem (CID 140995964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).