N-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

C14H18BrFN2 — CID 43131800

IUPACN-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1C2CCC1CC(Nc1ccc(F)cc1Br)C2
InChIInChI=1S/C14H18BrFN2/c1-18-11-3-4-12(18)8-10(7-11)17-14-5-2-9(16)6-13(14)15/h2,5-6,10-12,17H,3-4,7-8H2,1H3
InChIKeySMQBPFSEIMWSNL-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.63
Rot. Bonds2

About N-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

N-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 43131800) has the molecular formula C14H18BrFN2 and a molecular weight of 313.21 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID43131800
Molecular FormulaC14H18BrFN2
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC NameN-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1C2CCC1CC(Nc1ccc(F)cc1Br)C2
InChIInChI=1S/C14H18BrFN2/c1-18-11-3-4-12(18)8-10(7-11)17-14-5-2-9(16)6-13(14)15/h2,5-6,10-12,17H,3-4,7-8H2,1H3
InChIKeySMQBPFSEIMWSNL-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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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 43131800) is N-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN1C2CCC1CC(Nc1ccc(F)cc1Br)C2.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is SMQBPFSEIMWSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2/c1-18-11-3-4-12(18)8-10(7-11)17-14-5-2-9(16)6-13(14)15/h2,5-6,10-12,17H,3-4,7-8H2,1H3.
What are the key properties of N-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
N-(2-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-(2-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 43131800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).