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

C7H10F6O2 — CID 18454851

IUPAC1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol
SMILESCC(O)C(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10F6O2/c1-3(4(2)14)5(15,6(8,9)10)7(11,12)13/h3-4,14-15H,1-2H3
InChIKeyJVVVDTQARCDOGI-UHFFFAOYSA-N
MW240.14 g/mol
LogP1.86
Rot. Bonds2

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

1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol (PubChem CID 18454851) has the molecular formula C7H10F6O2 and a molecular weight of 240.14 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol
PubChem CID18454851
Molecular FormulaC7H10F6O2
Molecular Weight240.14 g/mol
Exact Mass240.06
IUPAC Name1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol
SMILESCC(O)C(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10F6O2/c1-3(4(2)14)5(15,6(8,9)10)7(11,12)13/h3-4,14-15H,1-2H3
InChIKeyJVVVDTQARCDOGI-UHFFFAOYSA-N
XLogP1.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol?
The IUPAC name of 1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol (CID 18454851) is 1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol.
What is the SMILES notation for 1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol?
The canonical SMILES for 1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol is CC(O)C(C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol?
The InChIKey is JVVVDTQARCDOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6O2/c1-3(4(2)14)5(15,6(8,9)10)7(11,12)13/h3-4,14-15H,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol?
1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol has a molecular weight of 240.14 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)pentane-2,4-diol is sourced from PubChem (CID 18454851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).