N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

C15H19BrF2N2O — CID 43763481

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)Oc1ccc(Br)cc1CNC1CN2CCC1CC2
InChIInChI=1S/C15H19BrF2N2O/c16-12-1-2-14(21-15(17)18)11(7-12)8-19-13-9-20-5-3-10(13)4-6-20/h1-2,7,10,13,15,19H,3-6,8-9H2
InChIKeyMIVYAAKGXSABAU-UHFFFAOYSA-N
MW361.23 g/mol
LogP3.23
Rot. Bonds5

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43763481) has the molecular formula C15H19BrF2N2O and a molecular weight of 361.23 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43763481
Molecular FormulaC15H19BrF2N2O
Molecular Weight361.23 g/mol
Exact Mass360.06
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)Oc1ccc(Br)cc1CNC1CN2CCC1CC2
InChIInChI=1S/C15H19BrF2N2O/c16-12-1-2-14(21-15(17)18)11(7-12)8-19-13-9-20-5-3-10(13)4-6-20/h1-2,7,10,13,15,19H,3-6,8-9H2
InChIKeyMIVYAAKGXSABAU-UHFFFAOYSA-N
XLogP3.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine
CID 61462307
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpiperidin-4-amine
CID 43223597
N-[(2-propan-2-yloxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763475
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158943
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199346
N-[(2-bromo-4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199350
4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509911
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-cyclopentyloxymethanamine
CID 83229348
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine
CID 103917713
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 43221984

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43763481) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is FC(F)Oc1ccc(Br)cc1CNC1CN2CCC1CC2.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is MIVYAAKGXSABAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2N2O/c16-12-1-2-14(21-15(17)18)11(7-12)8-19-13-9-20-5-3-10(13)4-6-20/h1-2,7,10,13,15,19H,3-6,8-9H2.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 361.23 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43763481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).