[2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine

C15H13BrF2N2O — CID 107097304

IUPAC[2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine
SMILESNCc1cc2c(nc1Oc1cc(Br)cc(F)c1F)CCC2
InChIInChI=1S/C15H13BrF2N2O/c16-10-5-11(17)14(18)13(6-10)21-15-9(7-19)4-8-2-1-3-12(8)20-15/h4-6H,1-3,7,19H2
InChIKeyRJMVSSHYXPQALN-UHFFFAOYSA-N
MW355.18 g/mol
LogP3.86
Rot. Bonds3

About [2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine

[2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine (PubChem CID 107097304) has the molecular formula C15H13BrF2N2O and a molecular weight of 355.18 g/mol. Its IUPAC name is [2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine.

Molecular Properties

Compound Name[2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine
PubChem CID107097304
Molecular FormulaC15H13BrF2N2O
Molecular Weight355.18 g/mol
Exact Mass354.02
IUPAC Name[2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine
SMILESNCc1cc2c(nc1Oc1cc(Br)cc(F)c1F)CCC2
InChIInChI=1S/C15H13BrF2N2O/c16-10-5-11(17)14(18)13(6-10)21-15-9(7-19)4-8-2-1-3-12(8)20-15/h4-6H,1-3,7,19H2
InChIKeyRJMVSSHYXPQALN-UHFFFAOYSA-N
XLogP3.86
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine?
The IUPAC name of [2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine (CID 107097304) is [2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine.
What is the SMILES notation for [2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine?
The canonical SMILES for [2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine is NCc1cc2c(nc1Oc1cc(Br)cc(F)c1F)CCC2.
What is the InChIKey of [2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine?
The InChIKey is RJMVSSHYXPQALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N2O/c16-10-5-11(17)14(18)13(6-10)21-15-9(7-19)4-8-2-1-3-12(8)20-15/h4-6H,1-3,7,19H2.
What are the key properties of [2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine?
[2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine has a molecular weight of 355.18 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2,3-difluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine is sourced from PubChem (CID 107097304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).