(2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol

C9H9BrF4N2O — CID 162351361

IUPAC(2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CNCc1nc(Br)ccc1F)C(F)(F)F
InChIInChI=1S/C9H9BrF4N2O/c10-8-2-1-5(11)6(16-8)3-15-4-7(17)9(12,13)14/h1-2,7,15,17H,3-4H2/t7-/m1/s1
InChIKeyGFKAOBUWSDLWLM-SSDOTTSWSA-N
MW317.08 g/mol
LogP2.00
Rot. Bonds4

About (2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 162351361) has the molecular formula C9H9BrF4N2O and a molecular weight of 317.08 g/mol. Its IUPAC name is (2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID162351361
Molecular FormulaC9H9BrF4N2O
Molecular Weight317.08 g/mol
Exact Mass315.98
IUPAC Name(2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CNCc1nc(Br)ccc1F)C(F)(F)F
InChIInChI=1S/C9H9BrF4N2O/c10-8-2-1-5(11)6(16-8)3-15-4-7(17)9(12,13)14/h1-2,7,15,17H,3-4H2/t7-/m1/s1
InChIKeyGFKAOBUWSDLWLM-SSDOTTSWSA-N
XLogP2.00
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol (CID 162351361) is (2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol is O[C@H](CNCc1nc(Br)ccc1F)C(F)(F)F.
What is the InChIKey of (2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is GFKAOBUWSDLWLM-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H9BrF4N2O/c10-8-2-1-5(11)6(16-8)3-15-4-7(17)9(12,13)14/h1-2,7,15,17H,3-4H2/t7-/m1/s1.
What are the key properties of (2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 317.08 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(6-bromo-3-fluoro-2-pyridinyl)methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 162351361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).