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

C12H13BrFNO — CID 171063467

IUPAC(1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFc1cc(CN2C[C@@H]3C[C@H]2CO3)ccc1Br
InChIInChI=1S/C12H13BrFNO/c13-11-2-1-8(3-12(11)14)5-15-6-10-4-9(15)7-16-10/h1-3,9-10H,4-7H2/t9-,10-/m0/s1
InChIKeyCUODURZDJKBZOA-UWVGGRQHSA-N
MW286.14 g/mol
LogP2.56
Rot. Bonds2

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

(1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 171063467) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is (1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID171063467
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name(1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFc1cc(CN2C[C@@H]3C[C@H]2CO3)ccc1Br
InChIInChI=1S/C12H13BrFNO/c13-11-2-1-8(3-12(11)14)5-15-6-10-4-9(15)7-16-10/h1-3,9-10H,4-7H2/t9-,10-/m0/s1
InChIKeyCUODURZDJKBZOA-UWVGGRQHSA-N
XLogP2.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 171063467) is (1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is Fc1cc(CN2C[C@@H]3C[C@H]2CO3)ccc1Br.
What is the InChIKey of (1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is CUODURZDJKBZOA-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H13BrFNO/c13-11-2-1-8(3-12(11)14)5-15-6-10-4-9(15)7-16-10/h1-3,9-10H,4-7H2/t9-,10-/m0/s1.
What are the key properties of (1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 286.14 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 171063467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).