(3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C12H10BrF2NO2 — CID 170785224

IUPAC(3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESO=C(c1c(F)ccc(Br)c1F)N1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C12H10BrF2NO2/c13-8-1-2-9(14)10(11(8)15)12(17)16-4-7-3-6(16)5-18-7/h1-2,6-7H,3-5H2/t6-,7-/m1/s1
InChIKeyKYNKGZFQPFOASG-RNFRBKRXSA-N
MW318.12 g/mol
LogP2.34
Rot. Bonds1

About (3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

(3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 170785224) has the molecular formula C12H10BrF2NO2 and a molecular weight of 318.12 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID170785224
Molecular FormulaC12H10BrF2NO2
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Name(3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESO=C(c1c(F)ccc(Br)c1F)N1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C12H10BrF2NO2/c13-8-1-2-9(14)10(11(8)15)12(17)16-4-7-3-6(16)5-18-7/h1-2,6-7H,3-5H2/t6-,7-/m1/s1
InChIKeyKYNKGZFQPFOASG-RNFRBKRXSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 170785224) is (3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is O=C(c1c(F)ccc(Br)c1F)N1C[C@H]2C[C@@H]1CO2.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is KYNKGZFQPFOASG-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H10BrF2NO2/c13-8-1-2-9(14)10(11(8)15)12(17)16-4-7-3-6(16)5-18-7/h1-2,6-7H,3-5H2/t6-,7-/m1/s1.
What are the key properties of (3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
(3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 318.12 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 170785224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).