1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one

C8H13FO3 — CID 147842287

IUPAC1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one
SMILESCC(=O)CO[C@H]1CCOC[C@H]1F
InChIInChI=1S/C8H13FO3/c1-6(10)4-12-8-2-3-11-5-7(8)9/h7-8H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyHTEYSPBVMSEVGU-SFYZADRCSA-N
MW176.19 g/mol
LogP0.72
Rot. Bonds3

About 1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one

1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one (PubChem CID 147842287) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one
PubChem CID147842287
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Name1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one
SMILESCC(=O)CO[C@H]1CCOC[C@H]1F
InChIInChI=1S/C8H13FO3/c1-6(10)4-12-8-2-3-11-5-7(8)9/h7-8H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyHTEYSPBVMSEVGU-SFYZADRCSA-N
XLogP0.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one?
The IUPAC name of 1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one (CID 147842287) is 1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one.
What is the SMILES notation for 1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one?
The canonical SMILES for 1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one is CC(=O)CO[C@H]1CCOC[C@H]1F.
What is the InChIKey of 1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one?
The InChIKey is HTEYSPBVMSEVGU-SFYZADRCSA-N. The full InChI is InChI=1S/C8H13FO3/c1-6(10)4-12-8-2-3-11-5-7(8)9/h7-8H,2-5H2,1H3/t7-,8+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one?
1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one has a molecular weight of 176.19 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-fluorooxan-4-yl]oxypropan-2-one is sourced from PubChem (CID 147842287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).