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

C14H18BrFN2 — CID 43199346

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1ccc(Br)c(CNC2CN3CCC2CC3)c1
InChIInChI=1S/C14H18BrFN2/c15-13-2-1-12(16)7-11(13)8-17-14-9-18-5-3-10(14)4-6-18/h1-2,7,10,14,17H,3-6,8-9H2
InChIKeyOMDGKWBRVYZPTQ-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.77
Rot. Bonds3

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

N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43199346) has the molecular formula C14H18BrFN2 and a molecular weight of 313.21 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43199346
Molecular FormulaC14H18BrFN2
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1ccc(Br)c(CNC2CN3CCC2CC3)c1
InChIInChI=1S/C14H18BrFN2/c15-13-2-1-12(16)7-11(13)8-17-14-9-18-5-3-10(14)4-6-18/h1-2,7,10,14,17H,3-6,8-9H2
InChIKeyOMDGKWBRVYZPTQ-UHFFFAOYSA-N
XLogP2.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199350
N-[(3-bromo-4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 83236019
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158943
N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 103866090
N-[(2-bromo-5-fluorophenyl)methyl]cyclopent-3-en-1-amine
CID 115777600
N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158962
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159511
2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile
CID 62741326
N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43123617
4-[(2-bromo-5-fluorophenyl)methylamino]piperidine-1-carboxamide
CID 54902697
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
N-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-5-methylpyrrolidin-3-amine
CID 115713126

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43199346) is N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is Fc1ccc(Br)c(CNC2CN3CCC2CC3)c1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is OMDGKWBRVYZPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2/c15-13-2-1-12(16)7-11(13)8-17-14-9-18-5-3-10(14)4-6-18/h1-2,7,10,14,17H,3-6,8-9H2.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 313.21 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43199346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).