[2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate

C13H17FN2O3 — CID 61317153

IUPAC[2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
SMILESCCN(CC)C(=O)COC(=O)c1cc(N)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-3-16(4-2)12(17)8-19-13(18)10-7-9(15)5-6-11(10)14/h5-7H,3-4,8,15H2,1-2H3
InChIKeyLEZVXPCFJZATSR-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.43
Rot. Bonds5

About [2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate

[2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate (PubChem CID 61317153) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
PubChem CID61317153
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name[2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
SMILESCCN(CC)C(=O)COC(=O)c1cc(N)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-3-16(4-2)12(17)8-19-13(18)10-7-9(15)5-6-11(10)14/h5-7H,3-4,8,15H2,1-2H3
InChIKeyLEZVXPCFJZATSR-UHFFFAOYSA-N
XLogP1.43
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55338812
2-(5-amino-2-fluorobenzoyl)oxyacetic acid
CID 61314863
(2-methoxy-2-oxoethyl) 5-amino-2-fluorobenzoate
CID 61317152
[2-(methylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 60729893
[2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 55102737
2-(dimethylamino)ethyl 5-amino-2-fluorobenzoate
CID 61314304
2-fluoroethyl 5-amino-2-fluorobenzoate
CID 80694649
5-amino-N-ethyl-N-(2-ethylbutyl)-2-fluorobenzamide
CID 43587095
3-(dimethylamino)propyl 5-amino-2-fluorobenzoate
CID 114526431
[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate
CID 61321408
methyl 4-amino-2-[2-(diethylamino)-2-oxoethoxy]benzoate
CID 106954939
2-(5-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64662604

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate (CID 61317153) is [2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate is CCN(CC)C(=O)COC(=O)c1cc(N)ccc1F.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate?
The InChIKey is LEZVXPCFJZATSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-16(4-2)12(17)8-19-13(18)10-7-9(15)5-6-11(10)14/h5-7H,3-4,8,15H2,1-2H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate?
[2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate has a molecular weight of 268.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate is sourced from PubChem (CID 61317153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).