[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

C13H15BrFNO3 — CID 9387877

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H15BrFNO3/c1-8(2)6-16-12(17)7-19-13(18)10-4-3-9(14)5-11(10)15/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyZESDNOHXVOIOGY-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.52
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9387877) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID9387877
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H15BrFNO3/c1-8(2)6-16-12(17)7-19-13(18)10-4-3-9(14)5-11(10)15/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyZESDNOHXVOIOGY-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387935
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387808
[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate
CID 107873870
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880
[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61320883
[2-(2-methylpropylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085309
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388125
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 24500971
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate
CID 9388113

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 9387877) is [2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is CC(C)CNC(=O)COC(=O)c1ccc(Br)cc1F.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is ZESDNOHXVOIOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-8(2)6-16-12(17)7-19-13(18)10-4-3-9(14)5-11(10)15/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 332.17 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9387877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).