(4,5,5,5-tetrafluoro-2-methylpentyl) acetate

C8H12F4O2 — CID 89380851

IUPAC(4,5,5,5-tetrafluoro-2-methylpentyl) acetate
SMILESCC(=O)OCC(C)CC(F)C(F)(F)F
InChIInChI=1S/C8H12F4O2/c1-5(4-14-6(2)13)3-7(9)8(10,11)12/h5,7H,3-4H2,1-2H3
InChIKeyUJLUPYDUSJBJPJ-UHFFFAOYSA-N
MW216.17 g/mol
LogP2.48
Rot. Bonds4

About (4,5,5,5-tetrafluoro-2-methylpentyl) acetate

(4,5,5,5-tetrafluoro-2-methylpentyl) acetate (PubChem CID 89380851) has the molecular formula C8H12F4O2 and a molecular weight of 216.17 g/mol. Its IUPAC name is (4,5,5,5-tetrafluoro-2-methylpentyl) acetate.

Molecular Properties

Compound Name(4,5,5,5-tetrafluoro-2-methylpentyl) acetate
PubChem CID89380851
Molecular FormulaC8H12F4O2
Molecular Weight216.17 g/mol
Exact Mass216.08
IUPAC Name(4,5,5,5-tetrafluoro-2-methylpentyl) acetate
SMILESCC(=O)OCC(C)CC(F)C(F)(F)F
InChIInChI=1S/C8H12F4O2/c1-5(4-14-6(2)13)3-7(9)8(10,11)12/h5,7H,3-4H2,1-2H3
InChIKeyUJLUPYDUSJBJPJ-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
[5,6,6,6-tetrafluoro-3-(trifluoromethyl)hexyl] acetate
CID 89380857
2-methylbutyl acetate
CID 90958828
methane;2-methylbutyl acetate
CID 160631044
2,5-dimethylhexyl acetate
CID 90020662
(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid
CID 10241774
[(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate
CID 102093056
2-methylpropyl acetate;hydrate
CID 86585368
2-hydroxypropyl acetate;mercury
CID 174858394
2-chloropropyl acetate
CID 527885
[(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate
CID 11821965

Frequently Asked Questions

What is the IUPAC name of (4,5,5,5-tetrafluoro-2-methylpentyl) acetate?
The IUPAC name of (4,5,5,5-tetrafluoro-2-methylpentyl) acetate (CID 89380851) is (4,5,5,5-tetrafluoro-2-methylpentyl) acetate.
What is the SMILES notation for (4,5,5,5-tetrafluoro-2-methylpentyl) acetate?
The canonical SMILES for (4,5,5,5-tetrafluoro-2-methylpentyl) acetate is CC(=O)OCC(C)CC(F)C(F)(F)F.
What is the InChIKey of (4,5,5,5-tetrafluoro-2-methylpentyl) acetate?
The InChIKey is UJLUPYDUSJBJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4O2/c1-5(4-14-6(2)13)3-7(9)8(10,11)12/h5,7H,3-4H2,1-2H3.
What are the key properties of (4,5,5,5-tetrafluoro-2-methylpentyl) acetate?
(4,5,5,5-tetrafluoro-2-methylpentyl) acetate has a molecular weight of 216.17 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,5,5-tetrafluoro-2-methylpentyl) acetate is sourced from PubChem (CID 89380851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).