[3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate

C15H24F4O4 — CID 163727605

IUPAC[3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate
SMILESCC(=O)OC(COCCC1CCOCC1)C(F)(F)CC(C)(F)F
InChIInChI=1S/C15H24F4O4/c1-11(20)23-13(15(18,19)10-14(2,16)17)9-22-8-5-12-3-6-21-7-4-12/h12-13H,3-10H2,1-2H3
InChIKeyIZCDFTLGTKZCCL-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.43
Rot. Bonds9

About [3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate

[3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate (PubChem CID 163727605) has the molecular formula C15H24F4O4 and a molecular weight of 344.35 g/mol. Its IUPAC name is [3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate.

Molecular Properties

Compound Name[3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate
PubChem CID163727605
Molecular FormulaC15H24F4O4
Molecular Weight344.35 g/mol
Exact Mass344.16
IUPAC Name[3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate
SMILESCC(=O)OC(COCCC1CCOCC1)C(F)(F)CC(C)(F)F
InChIInChI=1S/C15H24F4O4/c1-11(20)23-13(15(18,19)10-14(2,16)17)9-22-8-5-12-3-6-21-7-4-12/h12-13H,3-10H2,1-2H3
InChIKeyIZCDFTLGTKZCCL-UHFFFAOYSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-difluoro-1-[2-(oxan-4-yl)ethoxy]butan-2-ol
CID 163727602
diethyl 2-[2-(oxan-4-yl)ethoxy]propanedioate
CID 67554415
1-(2-cyclopropylethoxy)-3,3-difluorobutan-2-ol
CID 163885920
8-[2-(oxan-4-yl)ethoxy]octanamide
CID 175975617
8-[2-(oxan-4-yl)ethoxy]octanoic acid
CID 164916304
1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 124801146
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
6-(oxan-4-ylmethoxy)hexan-2-one
CID 62382275
2-(oxan-4-yl)ethyl 2,3,4,5,6-pentafluorobenzoate
CID 163813042
1-(oxan-4-ylmethoxy)butan-2-ol
CID 62383429
methyl 2-methyl-3-(oxan-4-yl)propanoate
CID 67765970
2-methyl-3-(oxan-4-ylmethoxy)-2-(propan-2-ylamino)propanamide
CID 62382112

Frequently Asked Questions

What is the IUPAC name of [3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate?
The IUPAC name of [3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate (CID 163727605) is [3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate.
What is the SMILES notation for [3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate?
The canonical SMILES for [3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate is CC(=O)OC(COCCC1CCOCC1)C(F)(F)CC(C)(F)F.
What is the InChIKey of [3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate?
The InChIKey is IZCDFTLGTKZCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F4O4/c1-11(20)23-13(15(18,19)10-14(2,16)17)9-22-8-5-12-3-6-21-7-4-12/h12-13H,3-10H2,1-2H3.
What are the key properties of [3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate?
[3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate has a molecular weight of 344.35 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,5,5-tetrafluoro-1-[2-(oxan-4-yl)ethoxy]hexan-2-yl] acetate is sourced from PubChem (CID 163727605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).