8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine

C15H19BrF2N2 — CID 107617029

IUPAC8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCNC1CC2CCC(C1)N2c1cc(F)c(Br)cc1F
InChIInChI=1S/C15H19BrF2N2/c1-2-19-9-5-10-3-4-11(6-9)20(10)15-8-13(17)12(16)7-14(15)18/h7-11,19H,2-6H2,1H3
InChIKeyWXPKAIGDPJNTJO-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.84
Rot. Bonds3

About 8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine

8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 107617029) has the molecular formula C15H19BrF2N2 and a molecular weight of 345.23 g/mol. Its IUPAC name is 8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID107617029
Molecular FormulaC15H19BrF2N2
Molecular Weight345.23 g/mol
Exact Mass344.07
IUPAC Name8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCNC1CC2CCC(C1)N2c1cc(F)c(Br)cc1F
InChIInChI=1S/C15H19BrF2N2/c1-2-19-9-5-10-3-4-11(6-9)20(10)15-8-13(17)12(16)7-14(15)18/h7-11,19H,2-6H2,1H3
InChIKeyWXPKAIGDPJNTJO-UHFFFAOYSA-N
XLogP3.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

8-(4-bromo-2-chlorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62740346
8-(3-bromo-2-methylphenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 107639352
8-(5-bromo-2-methoxyphenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62740381
8-(2-chloro-5-fluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 107531408
8-(4-bromo-3,5-dimethylphenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 107579254
8-(2-bromo-4,6-difluorophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62740896
8-(4-chloro-3-fluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 55106769
9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107639351
N-ethyl-9-(3-fluoro-2-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713995
8-(2-chloro-4-iodophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 107608015
9-(2-bromo-5-fluorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107639383
N-ethyl-8-(2,4,6-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62739482

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine (CID 107617029) is 8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine is CCNC1CC2CCC(C1)N2c1cc(F)c(Br)cc1F.
What is the InChIKey of 8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is WXPKAIGDPJNTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2N2/c1-2-19-9-5-10-3-4-11(6-9)20(10)15-8-13(17)12(16)7-14(15)18/h7-11,19H,2-6H2,1H3.
What are the key properties of 8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine?
8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 345.23 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-2,5-difluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 107617029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).