2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine

C13H17BrFNO2 — CID 83235088

IUPAC2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine
SMILESFc1ccc(OCCNCC2CCOC2)cc1Br
InChIInChI=1S/C13H17BrFNO2/c14-12-7-11(1-2-13(12)15)18-6-4-16-8-10-3-5-17-9-10/h1-2,7,10,16H,3-6,8-9H2
InChIKeyNXZHINOZEOODBS-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.59
Rot. Bonds6

About 2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine

2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine (PubChem CID 83235088) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine
PubChem CID83235088
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine
SMILESFc1ccc(OCCNCC2CCOC2)cc1Br
InChIInChI=1S/C13H17BrFNO2/c14-12-7-11(1-2-13(12)15)18-6-4-16-8-10-3-5-17-9-10/h1-2,7,10,16H,3-6,8-9H2
InChIKeyNXZHINOZEOODBS-UHFFFAOYSA-N
XLogP2.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxyphenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62583804
2-(2-bromophenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62598290
2-(3-ethylphenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62597949
N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine
CID 62584158
N-[3-(3-bromo-4-fluorophenoxy)propyl]cyclopentanamine
CID 83234514
2-[(2-bromophenyl)methoxy]-N-(oxolan-3-ylmethyl)ethanamine
CID 82825971
2-(2-ethoxyphenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62571173
2-(6-bromonaphthalen-2-yl)oxy-N-(cyclopropylmethyl)ethanamine
CID 62570775
2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 62598927
N-(oxan-3-ylmethyl)-3-phenoxypropan-1-amine
CID 62935741
2-(4-nitrophenoxy)-N-(oxan-3-ylmethyl)ethanamine
CID 61032109
2-fluoro-4-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 113222377

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine (CID 83235088) is 2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine is Fc1ccc(OCCNCC2CCOC2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine?
The InChIKey is NXZHINOZEOODBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c14-12-7-11(1-2-13(12)15)18-6-4-16-8-10-3-5-17-9-10/h1-2,7,10,16H,3-6,8-9H2.
What are the key properties of 2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine?
2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine has a molecular weight of 318.19 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 83235088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).