N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

C14H18BrFN2 — CID 113451938

IUPACN-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1C2CCC1CC(Nc1ccc(F)c(Br)c1)C2
InChIInChI=1S/C14H18BrFN2/c1-18-11-3-4-12(18)7-10(6-11)17-9-2-5-14(16)13(15)8-9/h2,5,8,10-12,17H,3-4,6-7H2,1H3
InChIKeyNPYSJOIHYCNQKF-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.63
Rot. Bonds2

About N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 113451938) has the molecular formula C14H18BrFN2 and a molecular weight of 313.21 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID113451938
Molecular FormulaC14H18BrFN2
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC NameN-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1C2CCC1CC(Nc1ccc(F)c(Br)c1)C2
InChIInChI=1S/C14H18BrFN2/c1-18-11-3-4-12(18)7-10(6-11)17-9-2-5-14(16)13(15)8-9/h2,5,8,10-12,17H,3-4,6-7H2,1H3
InChIKeyNPYSJOIHYCNQKF-UHFFFAOYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 82857646
3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline
CID 113451908
N-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131668
3-bromo-N-(3-ethoxycyclobutyl)-4-fluoroaniline
CID 115929864
8-methyl-N-phenyl-8-azabicyclo[3.2.1]octan-3-amine
CID 18363250
N-(3-bromo-4-fluorophenyl)-4-methylcycloheptan-1-amine
CID 104776025
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131628
3-bromo-N-(3-ethylcyclohexyl)-4-fluoroaniline
CID 113451910
N-(2,6-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131807
N-(2,4-dibromophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43683153
N-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131809
N-(3-bromo-4-fluorophenyl)-1-propylazepan-4-amine
CID 104775951

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 113451938) is N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN1C2CCC1CC(Nc1ccc(F)c(Br)c1)C2.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is NPYSJOIHYCNQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2/c1-18-11-3-4-12(18)7-10(6-11)17-9-2-5-14(16)13(15)8-9/h2,5,8,10-12,17H,3-4,6-7H2,1H3.
What are the key properties of N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 313.21 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 113451938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).