(1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate

C14H17F2NO4 — CID 83039780

IUPAC(1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate
SMILESCCCC(OC(=O)c1cc(N)c(F)cc1F)C(=O)OCC
InChIInChI=1S/C14H17F2NO4/c1-3-5-12(14(19)20-4-2)21-13(18)8-6-11(17)10(16)7-9(8)15/h6-7,12H,3-5,17H2,1-2H3
InChIKeyJRTHLYSJDUXGAH-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.44
Rot. Bonds6

About (1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate

(1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate (PubChem CID 83039780) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is (1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate
PubChem CID83039780
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name(1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate
SMILESCCCC(OC(=O)c1cc(N)c(F)cc1F)C(=O)OCC
InChIInChI=1S/C14H17F2NO4/c1-3-5-12(14(19)20-4-2)21-13(18)8-6-11(17)10(16)7-9(8)15/h6-7,12H,3-5,17H2,1-2H3
InChIKeyJRTHLYSJDUXGAH-UHFFFAOYSA-N
XLogP2.44
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-fluorobenzoyl)oxypentanoic acid
CID 83048771
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid
CID 102706169
2-methylbutyl 5-amino-2,4-difluorobenzoate
CID 55036956
5-amino-2,4-difluoro-N-hexan-3-ylbenzamide
CID 62092925
2-propan-2-yloxyethyl 5-amino-2,4-difluorobenzoate
CID 61278271
4-methoxybutyl 5-amino-2,4-difluorobenzoate
CID 113437092
5-amino-2,4-difluoro-N-heptan-2-ylbenzamide
CID 61094469
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
ethyl 2-(4-fluoro-3-methylphenoxy)pentanoate
CID 83037537
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate?
The IUPAC name of (1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate (CID 83039780) is (1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate.
What is the SMILES notation for (1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate?
The canonical SMILES for (1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate is CCCC(OC(=O)c1cc(N)c(F)cc1F)C(=O)OCC.
What is the InChIKey of (1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate?
The InChIKey is JRTHLYSJDUXGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-3-5-12(14(19)20-4-2)21-13(18)8-6-11(17)10(16)7-9(8)15/h6-7,12H,3-5,17H2,1-2H3.
What are the key properties of (1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate?
(1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate has a molecular weight of 301.29 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate is sourced from PubChem (CID 83039780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).