N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine

C14H20BrFN2O — CID 120965903

IUPACN-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine
SMILESCN(CCOc1cc(F)cc(Br)c1)C1CCNCC1
InChIInChI=1S/C14H20BrFN2O/c1-18(13-2-4-17-5-3-13)6-7-19-14-9-11(15)8-12(16)10-14/h8-10,13,17H,2-7H2,1H3
InChIKeyHNKKVONHQKZWRW-UHFFFAOYSA-N
MW331.23 g/mol
LogP2.65
Rot. Bonds5

About N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine

N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine (PubChem CID 120965903) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine
PubChem CID120965903
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC NameN-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine
SMILESCN(CCOc1cc(F)cc(Br)c1)C1CCNCC1
InChIInChI=1S/C14H20BrFN2O/c1-18(13-2-4-17-5-3-13)6-7-19-14-9-11(15)8-12(16)10-14/h8-10,13,17H,2-7H2,1H3
InChIKeyHNKKVONHQKZWRW-UHFFFAOYSA-N
XLogP2.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine?
The IUPAC name of N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine (CID 120965903) is N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine?
The canonical SMILES for N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine is CN(CCOc1cc(F)cc(Br)c1)C1CCNCC1.
What is the InChIKey of N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine?
The InChIKey is HNKKVONHQKZWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O/c1-18(13-2-4-17-5-3-13)6-7-19-14-9-11(15)8-12(16)10-14/h8-10,13,17H,2-7H2,1H3.
What are the key properties of N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine?
N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine has a molecular weight of 331.23 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 120965903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).