2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine

C13H17F2NO2 — CID 115875400

IUPAC2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(F)c1)C1COCCO1
InChIInChI=1S/C13H17F2NO2/c1-16-12(13-8-17-4-5-18-13)7-9-2-3-10(14)11(15)6-9/h2-3,6,12-13,16H,4-5,7-8H2,1H3
InChIKeyBCNRTWGFUFULTQ-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.51
Rot. Bonds4

About 2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine

2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine (PubChem CID 115875400) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
PubChem CID115875400
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(F)c1)C1COCCO1
InChIInChI=1S/C13H17F2NO2/c1-16-12(13-8-17-4-5-18-13)7-9-2-3-10(14)11(15)6-9/h2-3,6,12-13,16H,4-5,7-8H2,1H3
InChIKeyBCNRTWGFUFULTQ-UHFFFAOYSA-N
XLogP1.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
CID 65352627
2-(3,4-difluorophenyl)-N-methyl-1-(4-methylmorpholin-2-yl)ethanamine
CID 82922459
1-(1,4-dioxan-2-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65352414
2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine
CID 65352587
1-(1,4-dioxan-2-yl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 65352933
N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 107891917
2-(3,4-difluorophenyl)-N-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanamine
CID 105052994
2-(3-chloro-4-fluorophenyl)-N-methyl-1-(oxan-2-yl)ethanamine
CID 103043459
2-(5-chloro-2-methoxyphenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
CID 65352823
2-(3-chloro-4-fluorophenyl)-N-methyl-1-(1,4-oxathian-2-yl)ethanamine
CID 103040293
2-(3,4-difluorophenyl)-1-(3,5-dimethylcyclohexyl)-N-methylethanamine
CID 104988926
1-(1,4-dioxan-2-yl)-N-methyl-2-naphthalen-1-ylethanamine
CID 65352577

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine?
The IUPAC name of 2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine (CID 115875400) is 2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine is CNC(Cc1ccc(F)c(F)c1)C1COCCO1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine?
The InChIKey is BCNRTWGFUFULTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-16-12(13-8-17-4-5-18-13)7-9-2-3-10(14)11(15)6-9/h2-3,6,12-13,16H,4-5,7-8H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine?
2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine has a molecular weight of 257.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine is sourced from PubChem (CID 115875400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).