N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine

C13H14F5NO2 — CID 62584158

IUPACN-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine
SMILESFc1c(F)c(F)c(OCCNCC2CCOC2)c(F)c1F
InChIInChI=1S/C13H14F5NO2/c14-8-9(15)11(17)13(12(18)10(8)16)21-4-2-19-5-7-1-3-20-6-7/h7,19H,1-6H2
InChIKeyQJIIBHQXYOBBPW-UHFFFAOYSA-N
MW311.25 g/mol
LogP2.39
Rot. Bonds6

About N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine

N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine (PubChem CID 62584158) has the molecular formula C13H14F5NO2 and a molecular weight of 311.25 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine
PubChem CID62584158
Molecular FormulaC13H14F5NO2
Molecular Weight311.25 g/mol
Exact Mass311.09
IUPAC NameN-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine
SMILESFc1c(F)c(F)c(OCCNCC2CCOC2)c(F)c1F
InChIInChI=1S/C13H14F5NO2/c14-8-9(15)11(17)13(12(18)10(8)16)21-4-2-19-5-7-1-3-20-6-7/h7,19H,1-6H2
InChIKeyQJIIBHQXYOBBPW-UHFFFAOYSA-N
XLogP2.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-(oxolan-3-ylmethyl)ethanamine
CID 43190181
2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 83235088
2-(3,5-dimethylcyclohexyl)oxy-N-(oxolan-3-ylmethyl)ethanamine
CID 64731405
2-(oxan-4-ylmethoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62582727
3-methoxy-N-(oxolan-3-ylmethyl)propan-1-amine
CID 43205123
N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 61490796
2-(2-ethoxyphenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62571173
2-(2-bromophenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62598290
2-(3-ethoxyphenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62583804
2-[2-(2-butoxyethoxy)ethoxy]-N-(oxolan-3-ylmethyl)ethanamine
CID 104561873
N-(oxolan-3-ylmethyl)propan-1-amine
CID 22355248
2-(3-ethylphenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62597949

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine?
The IUPAC name of N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine (CID 62584158) is N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine?
The canonical SMILES for N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine is Fc1c(F)c(F)c(OCCNCC2CCOC2)c(F)c1F.
What is the InChIKey of N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine?
The InChIKey is QJIIBHQXYOBBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5NO2/c14-8-9(15)11(17)13(12(18)10(8)16)21-4-2-19-5-7-1-3-20-6-7/h7,19H,1-6H2.
What are the key properties of N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine?
N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine has a molecular weight of 311.25 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine is sourced from PubChem (CID 62584158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).