4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol

C6H8F6O2 — CID 57009056

IUPAC4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol
SMILESCC(CO)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F6O2/c1-3(2-13)4(14,5(7,8)9)6(10,11)12/h3,13-14H,2H2,1H3
InChIKeyGAORYNFIGFWJGI-UHFFFAOYSA-N
MW226.12 g/mol
LogP1.47
Rot. Bonds2

About 4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol

4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol (PubChem CID 57009056) has the molecular formula C6H8F6O2 and a molecular weight of 226.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol
PubChem CID57009056
Molecular FormulaC6H8F6O2
Molecular Weight226.12 g/mol
Exact Mass226.04
IUPAC Name4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol
SMILESCC(CO)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F6O2/c1-3(2-13)4(14,5(7,8)9)6(10,11)12/h3,13-14H,2H2,1H3
InChIKeyGAORYNFIGFWJGI-UHFFFAOYSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol?
The IUPAC name of 4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol (CID 57009056) is 4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol.
What is the SMILES notation for 4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol?
The canonical SMILES for 4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol is CC(CO)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol?
The InChIKey is GAORYNFIGFWJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O2/c1-3(2-13)4(14,5(7,8)9)6(10,11)12/h3,13-14H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol?
4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol has a molecular weight of 226.12 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol is sourced from PubChem (CID 57009056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).