ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate

C16H21ClFNO2 — CID 64540330

IUPACethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate
SMILESCCOC(=O)CC(c1c(F)cccc1Cl)N1CCCCC1
InChIInChI=1S/C16H21ClFNO2/c1-2-21-15(20)11-14(19-9-4-3-5-10-19)16-12(17)7-6-8-13(16)18/h6-8,14H,2-5,9-11H2,1H3
InChIKeyHDLAZZPTAOKTDG-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.96
Rot. Bonds5

About ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate

ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate (PubChem CID 64540330) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate
PubChem CID64540330
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Nameethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate
SMILESCCOC(=O)CC(c1c(F)cccc1Cl)N1CCCCC1
InChIInChI=1S/C16H21ClFNO2/c1-2-21-15(20)11-14(19-9-4-3-5-10-19)16-12(17)7-6-8-13(16)18/h6-8,14H,2-5,9-11H2,1H3
InChIKeyHDLAZZPTAOKTDG-UHFFFAOYSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 64539874
2-(azepan-1-yl)-2-(2-chloro-6-fluorophenyl)ethanamine
CID 16789934
3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid
CID 64528307
3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528925
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate
CID 115529432
ethyl 3-(2-bromo-5-chlorophenyl)-3-piperidin-1-ylpropanoate
CID 66157879
ethyl 3-(2-bromophenyl)-3-piperidin-1-ylpropanoate
CID 64539908
ethyl 3-(2-methoxyphenyl)-3-piperidin-1-ylpropanoate
CID 64542045
2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylacetamide
CID 82120592
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-cyclopropylpropanamide
CID 110623996
2-(2-chloro-6-fluorophenyl)-N-(methylsulfamoyl)-2-pyrrolidin-1-ylethanamine
CID 110623998

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate?
The IUPAC name of ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate (CID 64540330) is ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate?
The canonical SMILES for ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate is CCOC(=O)CC(c1c(F)cccc1Cl)N1CCCCC1.
What is the InChIKey of ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate?
The InChIKey is HDLAZZPTAOKTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-2-21-15(20)11-14(19-9-4-3-5-10-19)16-12(17)7-6-8-13(16)18/h6-8,14H,2-5,9-11H2,1H3.
What are the key properties of ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate?
ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate has a molecular weight of 313.80 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate is sourced from PubChem (CID 64540330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).