(3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C12H11ClFNO2 — CID 122245156

IUPAC(3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CC2CC1CO2
InChIInChI=1S/C12H11ClFNO2/c13-10-3-7(1-2-11(10)14)12(16)15-5-9-4-8(15)6-17-9/h1-3,8-9H,4-6H2
InChIKeyOTHUOQBAHGRFOJ-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.09
Rot. Bonds1

About (3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122245156) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122245156
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Name(3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CC2CC1CO2
InChIInChI=1S/C12H11ClFNO2/c13-10-3-7(1-2-11(10)14)12(16)15-5-9-4-8(15)6-17-9/h1-3,8-9H,4-6H2
InChIKeyOTHUOQBAHGRFOJ-UHFFFAOYSA-N
XLogP2.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122245156) is (3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1ccc(F)c(Cl)c1)N1CC2CC1CO2.
What is the InChIKey of (3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is OTHUOQBAHGRFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c13-10-3-7(1-2-11(10)14)12(16)15-5-9-4-8(15)6-17-9/h1-3,8-9H,4-6H2.
What are the key properties of (3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 255.68 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122245156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).