3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane

C13H14BrF2NO — CID 106269097

IUPAC3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFc1ccc(Br)c(F)c1CN1CC2CCC(C1)O2
InChIInChI=1S/C13H14BrF2NO/c14-11-3-4-12(15)10(13(11)16)7-17-5-8-1-2-9(6-17)18-8/h3-4,8-9H,1-2,5-7H2
InChIKeyNFDIDPTYUGDDEA-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.09
Rot. Bonds2

About 3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 106269097) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID106269097
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFc1ccc(Br)c(F)c1CN1CC2CCC(C1)O2
InChIInChI=1S/C13H14BrF2NO/c14-11-3-4-12(15)10(13(11)16)7-17-5-8-1-2-9(6-17)18-8/h3-4,8-9H,1-2,5-7H2
InChIKeyNFDIDPTYUGDDEA-UHFFFAOYSA-N
XLogP3.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.09
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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Related Compounds

1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-3-amine
CID 106264844
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 106269061
[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 106268333
3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66371349
4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile
CID 106264004
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine
CID 106272398
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 106270378
2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 106264865

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 106269097) is 3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane is Fc1ccc(Br)c(F)c1CN1CC2CCC(C1)O2.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is NFDIDPTYUGDDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c14-11-3-4-12(15)10(13(11)16)7-17-5-8-1-2-9(6-17)18-8/h3-4,8-9H,1-2,5-7H2.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 318.16 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 106269097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).