[2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

C13H15ClFNO3 — CID 2433184

IUPAC[2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H15ClFNO3/c1-2-3-6-16-12(17)8-19-13(18)10-5-4-9(15)7-11(10)14/h4-5,7H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyWHXYHVYQZXOGRB-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.55
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

[2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 2433184) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID2433184
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H15ClFNO3/c1-2-3-6-16-12(17)8-19-13(18)10-5-4-9(15)7-11(10)14/h4-5,7H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyWHXYHVYQZXOGRB-UHFFFAOYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2092930
[2-(Cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 2100132
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2334847
[2-(Cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate
CID 2352738
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2363527
[2-(Cyclopentylamino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 2435093
[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225
[2-(Cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 4310387
[1-(Cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4782886
(2-Chloro-6-fluorophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 954137
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2079524
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2381042

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 2433184) is [2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate is CCCCNC(=O)COC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is WHXYHVYQZXOGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-2-3-6-16-12(17)8-19-13(18)10-5-4-9(15)7-11(10)14/h4-5,7H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 287.72 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 2433184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).