(3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane

C9H12BrF3N2O — CID 144698767

IUPAC(3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane
SMILESFCF.N[C@@H](CCO)c1nc(Br)ccc1F
InChIInChI=1S/C8H10BrFN2O.CH2F2/c9-7-2-1-5(10)8(12-7)6(11)3-4-13;2-1-3/h1-2,6,13H,3-4,11H2;1H2/t6-;/m0./s1
InChIKeyCEBYOYQALQEOAW-RGMNGODLSA-N
MW301.11 g/mol
LogP2.25
Rot. Bonds3

About (3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane

(3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane (PubChem CID 144698767) has the molecular formula C9H12BrF3N2O and a molecular weight of 301.11 g/mol. Its IUPAC name is (3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane.

Molecular Properties

Compound Name(3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane
PubChem CID144698767
Molecular FormulaC9H12BrF3N2O
Molecular Weight301.11 g/mol
Exact Mass300.01
IUPAC Name(3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane
SMILESFCF.N[C@@H](CCO)c1nc(Br)ccc1F
InChIInChI=1S/C8H10BrFN2O.CH2F2/c9-7-2-1-5(10)8(12-7)6(11)3-4-13;2-1-3/h1-2,6,13H,3-4,11H2;1H2/t6-;/m0./s1
InChIKeyCEBYOYQALQEOAW-RGMNGODLSA-N
XLogP2.25
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 52.25
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 (3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane?
The IUPAC name of (3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane (CID 144698767) is (3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane.
What is the SMILES notation for (3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane?
The canonical SMILES for (3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane is FCF.N[C@@H](CCO)c1nc(Br)ccc1F.
What is the InChIKey of (3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane?
The InChIKey is CEBYOYQALQEOAW-RGMNGODLSA-N. The full InChI is InChI=1S/C8H10BrFN2O.CH2F2/c9-7-2-1-5(10)8(12-7)6(11)3-4-13;2-1-3/h1-2,6,13H,3-4,11H2;1H2/t6-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane?
(3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane has a molecular weight of 301.11 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(6-bromo-3-fluoro-2-pyridinyl)propan-1-ol;difluoromethane is sourced from PubChem (CID 144698767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).