methyl 2-fluoro-2-(oxan-4-yl)acetate

C8H13FO3 — CID 105436406

IUPACmethyl 2-fluoro-2-(oxan-4-yl)acetate
SMILESCOC(=O)C(F)C1CCOCC1
InChIInChI=1S/C8H13FO3/c1-11-8(10)7(9)6-2-4-12-5-3-6/h6-7H,2-5H2,1H3
InChIKeyROUZWKIXRIXUAU-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.92
Rot. Bonds2

About methyl 2-fluoro-2-(oxan-4-yl)acetate

methyl 2-fluoro-2-(oxan-4-yl)acetate (PubChem CID 105436406) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is methyl 2-fluoro-2-(oxan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-fluoro-2-(oxan-4-yl)acetate
PubChem CID105436406
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Namemethyl 2-fluoro-2-(oxan-4-yl)acetate
SMILESCOC(=O)C(F)C1CCOCC1
InChIInChI=1S/C8H13FO3/c1-11-8(10)7(9)6-2-4-12-5-3-6/h6-7H,2-5H2,1H3
InChIKeyROUZWKIXRIXUAU-UHFFFAOYSA-N
XLogP0.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

beta-Methyl-delta-valerolactone
CID 79142
(4r)-4-Methyltetrahydro-2h-pyran-2-one
CID 9920376
(S)-4-Methyltetrahydro-2H-pyran-2-one
CID 11789172
Ethyl tetrahydropyran-4-ylacetate
CID 2773412
Ethyl 2-(oxan-4-yl)propanoate
CID 67078268
4-Ethyltetrahydro-2H-pyran-2-one
CID 10486872
4-(Propan-2-yl)oxan-2-one
CID 12729699
2-Fluoro-2-(oxan-4-yl)acetic acid
CID 81358497
ethyl (1S,5R)-6-fluoro-3-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 134933579
(4S)-4-Ethyloxan-2-one
CID 12279382
Methyl (oxan-4-yl)acetate
CID 46738768
ethyl (2S)-2-(oxan-4-yl)propanoate
CID 96839887

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-2-(oxan-4-yl)acetate?
The IUPAC name of methyl 2-fluoro-2-(oxan-4-yl)acetate (CID 105436406) is methyl 2-fluoro-2-(oxan-4-yl)acetate.
What is the SMILES notation for methyl 2-fluoro-2-(oxan-4-yl)acetate?
The canonical SMILES for methyl 2-fluoro-2-(oxan-4-yl)acetate is COC(=O)C(F)C1CCOCC1.
What is the InChIKey of methyl 2-fluoro-2-(oxan-4-yl)acetate?
The InChIKey is ROUZWKIXRIXUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3/c1-11-8(10)7(9)6-2-4-12-5-3-6/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-fluoro-2-(oxan-4-yl)acetate?
methyl 2-fluoro-2-(oxan-4-yl)acetate has a molecular weight of 176.19 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-2-(oxan-4-yl)acetate is sourced from PubChem (CID 105436406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).