[2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate

C13H17FN2O3 — CID 55102737

IUPAC[2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
SMILESCCN(CC)C(=O)COC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-3-16(4-2)12(17)8-19-13(18)9-5-6-11(15)10(14)7-9/h5-7H,3-4,8,15H2,1-2H3
InChIKeyZMDFLGUYEKLAFU-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.43
Rot. Bonds5

About [2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate

[2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate (PubChem CID 55102737) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
PubChem CID55102737
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name[2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
SMILESCCN(CC)C(=O)COC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-3-16(4-2)12(17)8-19-13(18)9-5-6-11(15)10(14)7-9/h5-7H,3-4,8,15H2,1-2H3
InChIKeyZMDFLGUYEKLAFU-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-amino-2-fluorobenzoate
CID 61317153
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
[2-(diethylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133527
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078876
(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate
CID 79621802
[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55338812
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 62681347
3-fluoropropyl 4-amino-3-fluorobenzoate
CID 81114032
(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate
CID 79355200
4-amino-N-(cyclopropylmethyl)-N-ethyl-3-fluorobenzamide
CID 63956728
2-propylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728823
(4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate (CID 55102737) is [2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate is CCN(CC)C(=O)COC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate?
The InChIKey is ZMDFLGUYEKLAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-16(4-2)12(17)8-19-13(18)9-5-6-11(15)10(14)7-9/h5-7H,3-4,8,15H2,1-2H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate?
[2-(diethylamino)-2-oxoethyl] 4-amino-3-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] 4-amino-3-fluorobenzoate is sourced from PubChem (CID 55102737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).