methyl 4-(2-aminopropyl)-3-fluorobenzoate

C11H14FNO2 — CID 54042164

IUPACmethyl 4-(2-aminopropyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CC(C)N)c(F)c1
InChIInChI=1S/C11H14FNO2/c1-7(13)5-8-3-4-9(6-10(8)12)11(14)15-2/h3-4,6-7H,5,13H2,1-2H3
InChIKeyLNCVDIZGKKNYMP-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.50
Rot. Bonds3

About methyl 4-(2-aminopropyl)-3-fluorobenzoate

methyl 4-(2-aminopropyl)-3-fluorobenzoate (PubChem CID 54042164) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is methyl 4-(2-aminopropyl)-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-aminopropyl)-3-fluorobenzoate
PubChem CID54042164
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Namemethyl 4-(2-aminopropyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CC(C)N)c(F)c1
InChIInChI=1S/C11H14FNO2/c1-7(13)5-8-3-4-9(6-10(8)12)11(14)15-2/h3-4,6-7H,5,13H2,1-2H3
InChIKeyLNCVDIZGKKNYMP-UHFFFAOYSA-N
XLogP1.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminopropyl)-3-fluorobenzoate?
The IUPAC name of methyl 4-(2-aminopropyl)-3-fluorobenzoate (CID 54042164) is methyl 4-(2-aminopropyl)-3-fluorobenzoate.
What is the SMILES notation for methyl 4-(2-aminopropyl)-3-fluorobenzoate?
The canonical SMILES for methyl 4-(2-aminopropyl)-3-fluorobenzoate is COC(=O)c1ccc(CC(C)N)c(F)c1.
What is the InChIKey of methyl 4-(2-aminopropyl)-3-fluorobenzoate?
The InChIKey is LNCVDIZGKKNYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-7(13)5-8-3-4-9(6-10(8)12)11(14)15-2/h3-4,6-7H,5,13H2,1-2H3.
What are the key properties of methyl 4-(2-aminopropyl)-3-fluorobenzoate?
methyl 4-(2-aminopropyl)-3-fluorobenzoate has a molecular weight of 211.24 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-aminopropyl)-3-fluorobenzoate is sourced from PubChem (CID 54042164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).