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

C12H12BrF2NO — CID 171063550

IUPAC(1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFc1c(Br)ccc(CN2C[C@H]3C[C@@H]2CO3)c1F
InChIInChI=1S/C12H12BrF2NO/c13-10-2-1-7(11(14)12(10)15)4-16-5-9-3-8(16)6-17-9/h1-2,8-9H,3-6H2/t8-,9-/m1/s1
InChIKeySQSITGWCWAQKAT-RKDXNWHRSA-N
MW304.13 g/mol
LogP2.70
Rot. Bonds2

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

(1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 171063550) has the molecular formula C12H12BrF2NO and a molecular weight of 304.13 g/mol. Its IUPAC name is (1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID171063550
Molecular FormulaC12H12BrF2NO
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name(1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFc1c(Br)ccc(CN2C[C@H]3C[C@@H]2CO3)c1F
InChIInChI=1S/C12H12BrF2NO/c13-10-2-1-7(11(14)12(10)15)4-16-5-9-3-8(16)6-17-9/h1-2,8-9H,3-6H2/t8-,9-/m1/s1
InChIKeySQSITGWCWAQKAT-RKDXNWHRSA-N
XLogP2.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 171063550) is (1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is Fc1c(Br)ccc(CN2C[C@H]3C[C@@H]2CO3)c1F.
What is the InChIKey of (1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is SQSITGWCWAQKAT-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H12BrF2NO/c13-10-2-1-7(11(14)12(10)15)4-16-5-9-3-8(16)6-17-9/h1-2,8-9H,3-6H2/t8-,9-/m1/s1.
What are the key properties of (1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 304.13 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 171063550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).