(3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C12H11BrFNO2 — CID 170785287

IUPAC(3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESO=C(c1cccc(Br)c1F)N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C12H11BrFNO2/c13-10-3-1-2-9(11(10)14)12(16)15-5-8-4-7(15)6-17-8/h1-3,7-8H,4-6H2/t7-,8-/m0/s1
InChIKeyYSKICUNBMBXQPX-YUMQZZPRSA-N
MW300.13 g/mol
LogP2.20
Rot. Bonds1

About (3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

(3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 170785287) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID170785287
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name(3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESO=C(c1cccc(Br)c1F)N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C12H11BrFNO2/c13-10-3-1-2-9(11(10)14)12(16)15-5-8-4-7(15)6-17-8/h1-3,7-8H,4-6H2/t7-,8-/m0/s1
InChIKeyYSKICUNBMBXQPX-YUMQZZPRSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The IUPAC name of (3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 170785287) is (3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The canonical SMILES for (3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is O=C(c1cccc(Br)c1F)N1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of (3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is YSKICUNBMBXQPX-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c13-10-3-1-2-9(11(10)14)12(16)15-5-8-4-7(15)6-17-8/h1-3,7-8H,4-6H2/t7-,8-/m0/s1.
What are the key properties of (3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
(3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 300.13 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 170785287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).