2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone

C13H13ClFNO2 — CID 122245164

IUPAC2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC2CC1CO2
InChIInChI=1S/C13H13ClFNO2/c14-11-2-1-3-12(15)10(11)5-13(17)16-6-9-4-8(16)7-18-9/h1-3,8-9H,4-7H2
InChIKeyIKEHUVWOHMMNGT-UHFFFAOYSA-N
MW269.70 g/mol
LogP2.02
Rot. Bonds2

About 2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone

2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone (PubChem CID 122245164) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
PubChem CID122245164
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC2CC1CO2
InChIInChI=1S/C13H13ClFNO2/c14-11-2-1-3-12(15)10(11)5-13(17)16-6-9-4-8(16)7-18-9/h1-3,8-9H,4-7H2
InChIKeyIKEHUVWOHMMNGT-UHFFFAOYSA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-Chlorophenyl)-1-morpholin-4-ylethanone
CID 1245975
2-(2-Chloro-6-fluorophenyl)-1-morpholin-4-ylethanone
CID 974102
2-(2-chloro-6-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2963110
2-(2-chloro-6-fluorophenyl)-N-[1-(oxolan-2-yl)ethyl]acetamide
CID 2970255
2-(2-Chloro-6-fluorophenyl)-1-[4-(2-methoxyethyl)piperidin-1-YL]ethan-1-one
CID 53150833
5-(2-Chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790470
2-(2-Chlorophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71796124
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]ethanone
CID 129486574
(2-{4-[(2-Chloro-4-fluorophenyl)acetyl]-2-morpholinyl}ethyl)dimethylamine
CID 45179410
2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45185315
2-(2-Chloro-6-fluorophenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
CID 49669963
5-(2-(2-Chlorophenyl)acetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790490

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone (CID 122245164) is 2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone is O=C(Cc1c(F)cccc1Cl)N1CC2CC1CO2.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone?
The InChIKey is IKEHUVWOHMMNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c14-11-2-1-3-12(15)10(11)5-13(17)16-6-9-4-8(16)7-18-9/h1-3,8-9H,4-7H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone?
2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone has a molecular weight of 269.70 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone is sourced from PubChem (CID 122245164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).