(2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine

C13H17F2NO2 — CID 55048187

IUPAC(2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine
SMILESCOc1cc(F)c(C(N)C2CCCCO2)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-17-8-6-9(14)12(10(15)7-8)13(16)11-4-2-3-5-18-11/h6-7,11,13H,2-5,16H2,1H3
InChIKeyITFWPBCCJKNYNO-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.54
Rot. Bonds3

About (2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine

(2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine (PubChem CID 55048187) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is (2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine.

Molecular Properties

Compound Name(2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine
PubChem CID55048187
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name(2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine
SMILESCOc1cc(F)c(C(N)C2CCCCO2)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-17-8-6-9(14)12(10(15)7-8)13(16)11-4-2-3-5-18-11/h6-7,11,13H,2-5,16H2,1H3
InChIKeyITFWPBCCJKNYNO-UHFFFAOYSA-N
XLogP2.54
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine
CID 62215307
(3,5-dimethoxyphenyl)-(oxan-2-yl)methanol
CID 115821693
(2,6-difluoro-3-methylphenyl)-(oxolan-2-yl)methanamine
CID 82822631
2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane
CID 55119810
[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane
CID 65020983
(2-chloro-5-fluorophenyl)-(oxan-2-yl)methanamine
CID 105397026
1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992878
(1S)-1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992875
1-cyclohexyl-1-(2,6-difluoro-4-methoxyphenyl)-N-methylmethanamine
CID 54880539
1-cyclooctyl-1-(2,6-difluoro-4-methoxyphenyl)-N-methylmethanamine
CID 65018264
(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine
CID 171235409
(2S)-2-amino-2-(2,6-difluoro-4-methoxyphenyl)ethanol;hydrochloride
CID 171215809

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine?
The IUPAC name of (2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine (CID 55048187) is (2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine.
What is the SMILES notation for (2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine?
The canonical SMILES for (2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine is COc1cc(F)c(C(N)C2CCCCO2)c(F)c1.
What is the InChIKey of (2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine?
The InChIKey is ITFWPBCCJKNYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-17-8-6-9(14)12(10(15)7-8)13(16)11-4-2-3-5-18-11/h6-7,11,13H,2-5,16H2,1H3.
What are the key properties of (2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine?
(2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine has a molecular weight of 257.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine is sourced from PubChem (CID 55048187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).