N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine

C13H13BrFN — CID 107632980

IUPACN-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESFc1ccc(Br)c(NC2CC3CC=CC32)c1
InChIInChI=1S/C13H13BrFN/c14-11-5-4-9(15)7-13(11)16-12-6-8-2-1-3-10(8)12/h1,3-5,7-8,10,12,16H,2,6H2
InChIKeyPHKAWMMGUXDLAE-UHFFFAOYSA-N
MW282.16 g/mol
LogP3.96
Rot. Bonds2

About N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine

N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 107632980) has the molecular formula C13H13BrFN and a molecular weight of 282.16 g/mol. Its IUPAC name is N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID107632980
Molecular FormulaC13H13BrFN
Molecular Weight282.16 g/mol
Exact Mass281.02
IUPAC NameN-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESFc1ccc(Br)c(NC2CC3CC=CC32)c1
InChIInChI=1S/C13H13BrFN/c14-11-5-4-9(15)7-13(11)16-12-6-8-2-1-3-10(8)12/h1,3-5,7-8,10,12,16H,2,6H2
InChIKeyPHKAWMMGUXDLAE-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 65437109
N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 114001599
N-(3-chloro-2-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43772895
2-(2-bromo-5-fluoroanilino)cyclopentan-1-ol
CID 107635614
N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43791212
2-bromo-N-(2-cyclohexylcyclohexyl)-5-fluoroaniline
CID 107632713
2-bromo-5-fluoro-N-(2-methylcyclopentyl)aniline
CID 107632740
2-bromo-N-cyclobutyl-5-fluoroaniline
CID 107633201
N-[(5-bromo-2-fluorophenyl)methyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 61300238
N-(2-bromo-5-fluorophenyl)piperidin-4-amine
CID 107632991
N-(2-bromo-5-fluorophenyl)oxolan-3-amine
CID 107633205
N-[4-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 43781718

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 107632980) is N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine is Fc1ccc(Br)c(NC2CC3CC=CC32)c1.
What is the InChIKey of N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is PHKAWMMGUXDLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN/c14-11-5-4-9(15)7-13(11)16-12-6-8-2-1-3-10(8)12/h1,3-5,7-8,10,12,16H,2,6H2.
What are the key properties of N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 282.16 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 107632980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).