[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate

C15H19BrFNO3 — CID 55425304

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(Br)cc1F)C(C)C
InChIInChI=1S/C15H19BrFNO3/c1-9(2)18(10(3)4)14(19)8-21-15(20)12-6-5-11(16)7-13(12)17/h5-7,9-10H,8H2,1-4H3
InChIKeyHHRIBKWWFGLGRY-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.39
Rot. Bonds5

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 55425304) has the molecular formula C15H19BrFNO3 and a molecular weight of 360.22 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID55425304
Molecular FormulaC15H19BrFNO3
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(Br)cc1F)C(C)C
InChIInChI=1S/C15H19BrFNO3/c1-9(2)18(10(3)4)14(19)8-21-15(20)12-6-5-11(16)7-13(12)17/h5-7,9-10H,8H2,1-4H3
InChIKeyHHRIBKWWFGLGRY-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 55425304) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate is CC(C)N(C(=O)COC(=O)c1ccc(Br)cc1F)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is HHRIBKWWFGLGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3/c1-9(2)18(10(3)4)14(19)8-21-15(20)12-6-5-11(16)7-13(12)17/h5-7,9-10H,8H2,1-4H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 360.22 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 55425304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).