2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride

C17H19ClFNO2 — CID 2910489

IUPAC2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride
SMILESCN(CCOC(=O)c1cccc(F)c1)Cc1ccccc1.Cl
InChIInChI=1S/C17H18FNO2.ClH/c1-19(13-14-6-3-2-4-7-14)10-11-21-17(20)15-8-5-9-16(18)12-15;/h2-9,12H,10-11,13H2,1H3;1H
InChIKeyRTXIVLXJAQIKEY-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.54
Rot. Bonds6

About 2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride

2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride (PubChem CID 2910489) has the molecular formula C17H19ClFNO2 and a molecular weight of 323.80 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride
PubChem CID2910489
Molecular FormulaC17H19ClFNO2
Molecular Weight323.80 g/mol
Exact Mass323.11
IUPAC Name2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride
SMILESCN(CCOC(=O)c1cccc(F)c1)Cc1ccccc1.Cl
InChIInChI=1S/C17H18FNO2.ClH/c1-19(13-14-6-3-2-4-7-14)10-11-21-17(20)15-8-5-9-16(18)12-15;/h2-9,12H,10-11,13H2,1H3;1H
InChIKeyRTXIVLXJAQIKEY-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride?
The IUPAC name of 2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride (CID 2910489) is 2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride.
What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride?
The canonical SMILES for 2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride is CN(CCOC(=O)c1cccc(F)c1)Cc1ccccc1.Cl.
What is the InChIKey of 2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride?
The InChIKey is RTXIVLXJAQIKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2.ClH/c1-19(13-14-6-3-2-4-7-14)10-11-21-17(20)15-8-5-9-16(18)12-15;/h2-9,12H,10-11,13H2,1H3;1H.
What are the key properties of 2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride?
2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride has a molecular weight of 323.80 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]ethyl 3-fluorobenzoate;hydrochloride is sourced from PubChem (CID 2910489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).