2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone

C16H19F2NO3 — CID 171949103

IUPAC2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
SMILESO=C(Cc1cccc(OC(F)F)c1)C1CC2COCC(C1)N2
InChIInChI=1S/C16H19F2NO3/c17-16(18)22-14-3-1-2-10(4-14)5-15(20)11-6-12-8-21-9-13(7-11)19-12/h1-4,11-13,16,19H,5-9H2
InChIKeyQCDAZEXUJHJZFR-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.17
Rot. Bonds5

About 2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone

2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone (PubChem CID 171949103) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
PubChem CID171949103
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
SMILESO=C(Cc1cccc(OC(F)F)c1)C1CC2COCC(C1)N2
InChIInChI=1S/C16H19F2NO3/c17-16(18)22-14-3-1-2-10(4-14)5-15(20)11-6-12-8-21-9-13(7-11)19-12/h1-4,11-13,16,19H,5-9H2
InChIKeyQCDAZEXUJHJZFR-UHFFFAOYSA-N
XLogP2.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone with MolForge

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Related Compounds

1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone
CID 171949096
benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949099
1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939444
3-[[3-(difluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171963260
(3-methoxyphenyl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171944232
[3-(difluoromethyl)phenyl]-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171947712
[3-(difluoromethoxy)phenyl]methanol
CID 2736994
2-(3-fluorooxyphenyl)acetic acid
CID 69494655
3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
CID 171946443
N-[[3-(difluoromethoxy)phenyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 119762990
2-[3-(difluoromethoxy)phenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]acetamide
CID 86956057
1-(8-oxabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939430

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone?
The IUPAC name of 2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone (CID 171949103) is 2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone.
What is the SMILES notation for 2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone?
The canonical SMILES for 2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone is O=C(Cc1cccc(OC(F)F)c1)C1CC2COCC(C1)N2.
What is the InChIKey of 2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone?
The InChIKey is QCDAZEXUJHJZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c17-16(18)22-14-3-1-2-10(4-14)5-15(20)11-6-12-8-21-9-13(7-11)19-12/h1-4,11-13,16,19H,5-9H2.
What are the key properties of 2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone?
2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone has a molecular weight of 311.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone is sourced from PubChem (CID 171949103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).