1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride

C18H21ClFNO2 — CID 15945289

IUPAC1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride
SMILESCC(CN(C)Cc1ccccc1)OC(=O)c1cccc(F)c1.Cl
InChIInChI=1S/C18H20FNO2.ClH/c1-14(12-20(2)13-15-7-4-3-5-8-15)22-18(21)16-9-6-10-17(19)11-16;/h3-11,14H,12-13H2,1-2H3;1H
InChIKeyFAADFLGUGWJUNM-UHFFFAOYSA-N
MW337.82 g/mol
LogP3.92
Rot. Bonds6

About 1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride

1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride (PubChem CID 15945289) has the molecular formula C18H21ClFNO2 and a molecular weight of 337.82 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride
PubChem CID15945289
Molecular FormulaC18H21ClFNO2
Molecular Weight337.82 g/mol
Exact Mass337.12
IUPAC Name1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride
SMILESCC(CN(C)Cc1ccccc1)OC(=O)c1cccc(F)c1.Cl
InChIInChI=1S/C18H20FNO2.ClH/c1-14(12-20(2)13-15-7-4-3-5-8-15)22-18(21)16-9-6-10-17(19)11-16;/h3-11,14H,12-13H2,1-2H3;1H
InChIKeyFAADFLGUGWJUNM-UHFFFAOYSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.82
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride?
The IUPAC name of 1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride (CID 15945289) is 1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride.
What is the SMILES notation for 1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride?
The canonical SMILES for 1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride is CC(CN(C)Cc1ccccc1)OC(=O)c1cccc(F)c1.Cl.
What is the InChIKey of 1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride?
The InChIKey is FAADFLGUGWJUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2.ClH/c1-14(12-20(2)13-15-7-4-3-5-8-15)22-18(21)16-9-6-10-17(19)11-16;/h3-11,14H,12-13H2,1-2H3;1H.
What are the key properties of 1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride?
1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride has a molecular weight of 337.82 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]propan-2-yl 3-fluorobenzoate;hydrochloride is sourced from PubChem (CID 15945289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).