(2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone

C13H13F3N2O2 — CID 129188731

IUPAC(2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone
SMILESCC1(C(=O)N2OCC[C@H]2c2ccc(F)nc2)CC1(F)F
InChIInChI=1S/C13H13F3N2O2/c1-12(7-13(12,15)16)11(19)18-9(4-5-20-18)8-2-3-10(14)17-6-8/h2-3,6,9H,4-5,7H2,1H3/t9-,12?/m0/s1
InChIKeyJIPOOOKBKYGBAO-QHGLUPRGSA-N
MW286.25 g/mol
LogP2.47
Rot. Bonds2

About (2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone

(2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone (PubChem CID 129188731) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is (2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone.

Molecular Properties

Compound Name(2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone
PubChem CID129188731
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name(2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone
SMILESCC1(C(=O)N2OCC[C@H]2c2ccc(F)nc2)CC1(F)F
InChIInChI=1S/C13H13F3N2O2/c1-12(7-13(12,15)16)11(19)18-9(4-5-20-18)8-2-3-10(14)17-6-8/h2-3,6,9H,4-5,7H2,1H3/t9-,12?/m0/s1
InChIKeyJIPOOOKBKYGBAO-QHGLUPRGSA-N
XLogP2.47
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
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 (2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone?
The IUPAC name of (2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone (CID 129188731) is (2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone.
What is the SMILES notation for (2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone?
The canonical SMILES for (2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone is CC1(C(=O)N2OCC[C@H]2c2ccc(F)nc2)CC1(F)F.
What is the InChIKey of (2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone?
The InChIKey is JIPOOOKBKYGBAO-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-12(7-13(12,15)16)11(19)18-9(4-5-20-18)8-2-3-10(14)17-6-8/h2-3,6,9H,4-5,7H2,1H3/t9-,12?/m0/s1.
What are the key properties of (2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone?
(2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone has a molecular weight of 286.25 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone is sourced from PubChem (CID 129188731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).