2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine

C16H24ClFN2O — CID 120966702

IUPAC2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(CCOc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H24ClFN2O/c1-19-7-4-13-5-8-20(9-6-13)10-11-21-16-3-2-14(18)12-15(16)17/h2-3,12-13,19H,4-11H2,1H3
InChIKeyVEUDPAVFZCDRPR-UHFFFAOYSA-N
MW314.83 g/mol
LogP3.18
Rot. Bonds7

About 2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine

2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine (PubChem CID 120966702) has the molecular formula C16H24ClFN2O and a molecular weight of 314.83 g/mol. Its IUPAC name is 2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine
PubChem CID120966702
Molecular FormulaC16H24ClFN2O
Molecular Weight314.83 g/mol
Exact Mass314.16
IUPAC Name2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(CCOc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H24ClFN2O/c1-19-7-4-13-5-8-20(9-6-13)10-11-21-16-3-2-14(18)12-15(16)17/h2-3,12-13,19H,4-11H2,1H3
InChIKeyVEUDPAVFZCDRPR-UHFFFAOYSA-N
XLogP3.18
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine?
The IUPAC name of 2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine (CID 120966702) is 2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine is CNCCC1CCN(CCOc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine?
The InChIKey is VEUDPAVFZCDRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2O/c1-19-7-4-13-5-8-20(9-6-13)10-11-21-16-3-2-14(18)12-15(16)17/h2-3,12-13,19H,4-11H2,1H3.
What are the key properties of 2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine?
2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine has a molecular weight of 314.83 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine is sourced from PubChem (CID 120966702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).