5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine

C12H8BrClF2N2O — CID 21111491

IUPAC5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine
SMILESNc1ncc(Br)cc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C12H8BrClF2N2O/c13-6-3-10(12(17)18-4-6)19-5-7-8(15)1-2-9(16)11(7)14/h1-4H,5H2,(H2,17,18)
InChIKeyMQISUXVEATUEPL-UHFFFAOYSA-N
MW349.56 g/mol
LogP3.94
Rot. Bonds3

About 5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine

5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine (PubChem CID 21111491) has the molecular formula C12H8BrClF2N2O and a molecular weight of 349.56 g/mol. Its IUPAC name is 5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine
PubChem CID21111491
Molecular FormulaC12H8BrClF2N2O
Molecular Weight349.56 g/mol
Exact Mass347.95
IUPAC Name5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine
SMILESNc1ncc(Br)cc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C12H8BrClF2N2O/c13-6-3-10(12(17)18-4-6)19-5-7-8(15)1-2-9(16)11(7)14/h1-4H,5H2,(H2,17,18)
InChIKeyMQISUXVEATUEPL-UHFFFAOYSA-N
XLogP3.94
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine?
The IUPAC name of 5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine (CID 21111491) is 5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine is Nc1ncc(Br)cc1OCc1c(F)ccc(F)c1Cl.
What is the InChIKey of 5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine?
The InChIKey is MQISUXVEATUEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF2N2O/c13-6-3-10(12(17)18-4-6)19-5-7-8(15)1-2-9(16)11(7)14/h1-4H,5H2,(H2,17,18).
What are the key properties of 5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine?
5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine has a molecular weight of 349.56 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine is sourced from PubChem (CID 21111491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).