3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane

C13H15BrFN — CID 170456652

IUPAC3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane
SMILESFc1ccc(CCN2CC3CC3C2)cc1Br
InChIInChI=1S/C13H15BrFN/c14-12-5-9(1-2-13(12)15)3-4-16-7-10-6-11(10)8-16/h1-2,5,10-11H,3-4,6-8H2
InChIKeyIKOOLACSJPBAHJ-UHFFFAOYSA-N
MW284.17 g/mol
LogP3.08
Rot. Bonds3

About 3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane

3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 170456652) has the molecular formula C13H15BrFN and a molecular weight of 284.17 g/mol. Its IUPAC name is 3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane
PubChem CID170456652
Molecular FormulaC13H15BrFN
Molecular Weight284.17 g/mol
Exact Mass283.04
IUPAC Name3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane
SMILESFc1ccc(CCN2CC3CC3C2)cc1Br
InChIInChI=1S/C13H15BrFN/c14-12-5-9(1-2-13(12)15)3-4-16-7-10-6-11(10)8-16/h1-2,5,10-11H,3-4,6-8H2
InChIKeyIKOOLACSJPBAHJ-UHFFFAOYSA-N
XLogP3.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 170456570
1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-methoxypiperidine
CID 170456557
1-[(3-bromo-4-fluorophenyl)methyl]azetidin-3-amine
CID 65244841
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylcyclobutan-1-amine
CID 115671512
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
N-[(3-bromo-4-fluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 28551294
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
3-(3-bromo-4-fluorophenyl)propane-1-thiol
CID 146910574
2-bromo-4-(4-bromobutyl)-1-fluorobenzene
CID 64506679
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylcyclopropan-1-amine
CID 62397492
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane (CID 170456652) is 3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane is Fc1ccc(CCN2CC3CC3C2)cc1Br.
What is the InChIKey of 3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is IKOOLACSJPBAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN/c14-12-5-9(1-2-13(12)15)3-4-16-7-10-6-11(10)8-16/h1-2,5,10-11H,3-4,6-8H2.
What are the key properties of 3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane?
3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 284.17 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 170456652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).