2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone

C13H13ClFNO2 — CID 129353306

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1C[C@H]2C[C@H]1CO2
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/t8-,9+/m0/s1
InChIKeyIKEHUVWOHMMNGT-DTWKUNHWSA-N
MW269.70 g/mol
LogP2.02
Rot. Bonds2

About 2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone (PubChem CID 129353306) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
PubChem CID129353306
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1C[C@H]2C[C@H]1CO2
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/t8-,9+/m0/s1
InChIKeyIKEHUVWOHMMNGT-DTWKUNHWSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone (CID 129353306) is 2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1C[C@H]2C[C@H]1CO2.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
The InChIKey is IKEHUVWOHMMNGT-DTWKUNHWSA-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/t8-,9+/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-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-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone is sourced from PubChem (CID 129353306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).