[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate

C7H8F6O3 — CID 89451216

IUPAC[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate
SMILESCC(C)(OC=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O3/c1-4(2,16-3-14)5(15,6(8,9)10)7(11,12)13/h3,15H,1-2H3
InChIKeyGBOSCQWBEIDKBW-UHFFFAOYSA-N
MW254.13 g/mol
LogP1.79
Rot. Bonds3

About [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate

[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate (PubChem CID 89451216) has the molecular formula C7H8F6O3 and a molecular weight of 254.13 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate
PubChem CID89451216
Molecular FormulaC7H8F6O3
Molecular Weight254.13 g/mol
Exact Mass254.04
IUPAC Name[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate
SMILESCC(C)(OC=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O3/c1-4(2,16-3-14)5(15,6(8,9)10)7(11,12)13/h3,15H,1-2H3
InChIKeyGBOSCQWBEIDKBW-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,1,1-trifluoro-2-methylbutan-2-yl) formate
CID 162773826
(1,1,1-trichloro-2-methylpropan-2-yl) formate
CID 22027716
(3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate
CID 175191591
(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanal
CID 89230328
[2-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl] formate
CID 177282568
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate
CID 89107778
tert-butyl formate;ethane
CID 175326717
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate
CID 162612840
2,2-difluoropropane;formic acid
CID 160803691
2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid
CID 91445516
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate
CID 91133971
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl formate
CID 91152091

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate?
The IUPAC name of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate (CID 89451216) is [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate.
What is the SMILES notation for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate?
The canonical SMILES for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate is CC(C)(OC=O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate?
The InChIKey is GBOSCQWBEIDKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F6O3/c1-4(2,16-3-14)5(15,6(8,9)10)7(11,12)13/h3,15H,1-2H3.
What are the key properties of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate?
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate has a molecular weight of 254.13 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate is sourced from PubChem (CID 89451216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).