methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride

C12H17ClFNO2 — CID 14597

IUPACmethyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1cccc(NCCF)c1.Cl
InChIInChI=1S/C12H16FNO2.ClH/c1-16-12(15)6-5-10-3-2-4-11(9-10)14-8-7-13;/h2-4,9,14H,5-8H2,1H3;1H
InChIKeyJTHXMWBSOFAULB-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.60
Rot. Bonds6

About methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride

methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride (PubChem CID 14597) has the molecular formula C12H17ClFNO2 and a molecular weight of 261.72 g/mol. Its IUPAC name is methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride
PubChem CID14597
Molecular FormulaC12H17ClFNO2
Molecular Weight261.72 g/mol
Exact Mass261.09
IUPAC Namemethyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1cccc(NCCF)c1.Cl
InChIInChI=1S/C12H16FNO2.ClH/c1-16-12(15)6-5-10-3-2-4-11(9-10)14-8-7-13;/h2-4,9,14H,5-8H2,1H3;1H
InChIKeyJTHXMWBSOFAULB-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride (CID 14597) is methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride is COC(=O)CCc1cccc(NCCF)c1.Cl.
What is the InChIKey of methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride?
The InChIKey is JTHXMWBSOFAULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2.ClH/c1-16-12(15)6-5-10-3-2-4-11(9-10)14-8-7-13;/h2-4,9,14H,5-8H2,1H3;1H.
What are the key properties of methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride?
methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride has a molecular weight of 261.72 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 14597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).