[2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate

C11H18F2O3 — CID 134353025

IUPAC[2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate
SMILESCC(=O)OCC(F)(F)C[C@H]1CC[C@H](C)CO1
InChIInChI=1S/C11H18F2O3/c1-8-3-4-10(15-6-8)5-11(12,13)7-16-9(2)14/h8,10H,3-7H2,1-2H3/t8-,10+/m0/s1
InChIKeyUDXIQJJNEHCOGM-WCBMZHEXSA-N
MW236.26 g/mol
LogP2.39
Rot. Bonds4

About [2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate

[2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate (PubChem CID 134353025) has the molecular formula C11H18F2O3 and a molecular weight of 236.26 g/mol. Its IUPAC name is [2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate.

Molecular Properties

Compound Name[2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate
PubChem CID134353025
Molecular FormulaC11H18F2O3
Molecular Weight236.26 g/mol
Exact Mass236.12
IUPAC Name[2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate
SMILESCC(=O)OCC(F)(F)C[C@H]1CC[C@H](C)CO1
InChIInChI=1S/C11H18F2O3/c1-8-3-4-10(15-6-8)5-11(12,13)7-16-9(2)14/h8,10H,3-7H2,1-2H3/t8-,10+/m0/s1
InChIKeyUDXIQJJNEHCOGM-WCBMZHEXSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate?
The IUPAC name of [2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate (CID 134353025) is [2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate.
What is the SMILES notation for [2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate?
The canonical SMILES for [2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate is CC(=O)OCC(F)(F)C[C@H]1CC[C@H](C)CO1.
What is the InChIKey of [2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate?
The InChIKey is UDXIQJJNEHCOGM-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H18F2O3/c1-8-3-4-10(15-6-8)5-11(12,13)7-16-9(2)14/h8,10H,3-7H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of [2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate?
[2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate has a molecular weight of 236.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propyl] acetate is sourced from PubChem (CID 134353025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).