(1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane

C11H12FNO — CID 118859503

IUPAC(1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFc1ccccc1[C@@H]1O[C@H]2CN[C@@H]1C2
InChIInChI=1S/C11H12FNO/c12-9-4-2-1-3-8(9)11-10-5-7(14-11)6-13-10/h1-4,7,10-11,13H,5-6H2/t7-,10-,11+/m1/s1
InChIKeyMUJBNRVDRRZXPW-ONOSFVFSSA-N
MW193.22 g/mol
LogP1.63
Rot. Bonds1

About (1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane

(1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 118859503) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is (1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID118859503
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name(1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFc1ccccc1[C@@H]1O[C@H]2CN[C@@H]1C2
InChIInChI=1S/C11H12FNO/c12-9-4-2-1-3-8(9)11-10-5-7(14-11)6-13-10/h1-4,7,10-11,13H,5-6H2/t7-,10-,11+/m1/s1
InChIKeyMUJBNRVDRRZXPW-ONOSFVFSSA-N
XLogP1.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 118859503) is (1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane is Fc1ccccc1[C@@H]1O[C@H]2CN[C@@H]1C2.
What is the InChIKey of (1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is MUJBNRVDRRZXPW-ONOSFVFSSA-N. The full InChI is InChI=1S/C11H12FNO/c12-9-4-2-1-3-8(9)11-10-5-7(14-11)6-13-10/h1-4,7,10-11,13H,5-6H2/t7-,10-,11+/m1/s1.
What are the key properties of (1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 193.22 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-3-(2-fluorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 118859503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).