[3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate

C12H14FNO3 — CID 71978778

IUPAC[3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate
SMILESCNC(=O)CCOC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C12H14FNO3/c1-8-7-9(3-4-10(8)13)12(16)17-6-5-11(15)14-2/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyIJCUVDZRYGTJHI-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.43
Rot. Bonds4

About [3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate

[3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate (PubChem CID 71978778) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is [3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name[3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate
PubChem CID71978778
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name[3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate
SMILESCNC(=O)CCOC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C12H14FNO3/c1-8-7-9(3-4-10(8)13)12(16)17-6-5-11(15)14-2/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyIJCUVDZRYGTJHI-UHFFFAOYSA-N
XLogP1.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate?
The IUPAC name of [3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate (CID 71978778) is [3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate.
What is the SMILES notation for [3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate?
The canonical SMILES for [3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate is CNC(=O)CCOC(=O)c1ccc(F)c(C)c1.
What is the InChIKey of [3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate?
The InChIKey is IJCUVDZRYGTJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-8-7-9(3-4-10(8)13)12(16)17-6-5-11(15)14-2/h3-4,7H,5-6H2,1-2H3,(H,14,15).
What are the key properties of [3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate?
[3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate has a molecular weight of 239.25 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-3-oxopropyl] 4-fluoro-3-methylbenzoate is sourced from PubChem (CID 71978778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).