2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C9H13F2NO2 — CID 103516108

IUPAC2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCOCC1=CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C9H13F2NO2/c1-14-6-7-2-4-12(5-3-7)9(13)8(10)11/h2,8H,3-6H2,1H3
InChIKeyLNRKAVYHHFGQOT-UHFFFAOYSA-N
MW205.20 g/mol
LogP1.06
Rot. Bonds3

About 2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 103516108) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is 2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID103516108
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCOCC1=CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C9H13F2NO2/c1-14-6-7-2-4-12(5-3-7)9(13)8(10)11/h2,8H,3-6H2,1H3
InChIKeyLNRKAVYHHFGQOT-UHFFFAOYSA-N
XLogP1.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114409760
2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 107905856
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107036253
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104921275
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
CID 104921259
4-(methoxymethyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114401798
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107036252
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenylpropan-1-one
CID 104921262
2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 114409811
N-tert-butyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114401800
azetidin-3-yl-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114409778
2-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethoxy]acetic acid
CID 114408134

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 103516108) is 2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is COCC1=CCN(C(=O)C(F)F)CC1.
What is the InChIKey of 2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is LNRKAVYHHFGQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-14-6-7-2-4-12(5-3-7)9(13)8(10)11/h2,8H,3-6H2,1H3.
What are the key properties of 2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 205.20 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 103516108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).