1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone

C13H15F2NO2 — CID 116604564

IUPAC1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone
SMILESNC1(C(=O)Cc2cc(F)ccc2F)CCOCC1
InChIInChI=1S/C13H15F2NO2/c14-10-1-2-11(15)9(7-10)8-12(17)13(16)3-5-18-6-4-13/h1-2,7H,3-6,8,16H2
InChIKeyIJVCCAOGBFPPLR-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.58
Rot. Bonds3

About 1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone

1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone (PubChem CID 116604564) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone
PubChem CID116604564
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone
SMILESNC1(C(=O)Cc2cc(F)ccc2F)CCOCC1
InChIInChI=1S/C13H15F2NO2/c14-10-1-2-11(15)9(7-10)8-12(17)13(16)3-5-18-6-4-13/h1-2,7H,3-6,8,16H2
InChIKeyIJVCCAOGBFPPLR-UHFFFAOYSA-N
XLogP1.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone
CID 116604489
4-[(2,5-difluorophenyl)methyl]oxan-4-amine
CID 63220413
1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone
CID 116598534
1-(3-aminooxolan-3-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 114863389
1-(1-aminocyclopropyl)-2-(2-bromo-4-fluorophenyl)ethanone
CID 116576510
2-(2,5-difluorophenyl)acetamide
CID 21245498
(4-aminooxan-4-yl)-(3-fluorophenyl)methanone
CID 116604684
1-amino-N-[2-(2,5-difluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 115189941
2-(2,5-difluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 79066487
2-(2,5-difluorophenyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanone
CID 79060755
4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol
CID 78928993
1-(3-aminooxolan-3-yl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 116579688

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone?
The IUPAC name of 1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone (CID 116604564) is 1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone is NC1(C(=O)Cc2cc(F)ccc2F)CCOCC1.
What is the InChIKey of 1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone?
The InChIKey is IJVCCAOGBFPPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-10-1-2-11(15)9(7-10)8-12(17)13(16)3-5-18-6-4-13/h1-2,7H,3-6,8,16H2.
What are the key properties of 1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone?
1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone has a molecular weight of 255.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 116604564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).