[1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate

C12H21F3O3 — CID 89221617

IUPAC[1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate
SMILESCC(C)COCC(OC(=O)CC(C)C)C(F)(F)F
InChIInChI=1S/C12H21F3O3/c1-8(2)5-11(16)18-10(12(13,14)15)7-17-6-9(3)4/h8-10H,5-7H2,1-4H3
InChIKeySDFINIWBKAZZNV-UHFFFAOYSA-N
MW270.29 g/mol
LogP3.18
Rot. Bonds7

About [1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate

[1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate (PubChem CID 89221617) has the molecular formula C12H21F3O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate
PubChem CID89221617
Molecular FormulaC12H21F3O3
Molecular Weight270.29 g/mol
Exact Mass270.14
IUPAC Name[1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate
SMILESCC(C)COCC(OC(=O)CC(C)C)C(F)(F)F
InChIInChI=1S/C12H21F3O3/c1-8(2)5-11(16)18-10(12(13,14)15)7-17-6-9(3)4/h8-10H,5-7H2,1-4H3
InChIKeySDFINIWBKAZZNV-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
acetic acid;2-methyl-1-(2-methylpropoxy)propane
CID 87879635
2-methylpropyl 2-methylpropanoate;propan-2-yl 3-methylbutanoate
CID 167651922
3,3,3-trifluoro-2-[2-(2-methylpropoxy)ethoxymethyl]propanoic acid
CID 106450369
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
methane;2-methyl-1-(2-methylpropoxy)propane
CID 162245040
ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate
CID 131860446
dipropan-2-yl 2-(trifluoromethyl)butanedioate
CID 23241115
(3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate
CID 87090974
2-hydroxybutyl 3-methylbutanoate
CID 23057192

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate?
The IUPAC name of [1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate (CID 89221617) is [1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate?
The canonical SMILES for [1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate is CC(C)COCC(OC(=O)CC(C)C)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate?
The InChIKey is SDFINIWBKAZZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O3/c1-8(2)5-11(16)18-10(12(13,14)15)7-17-6-9(3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of [1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate?
[1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate has a molecular weight of 270.29 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 89221617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).