1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane

C17H22F12O — CID 91018341

IUPAC1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane
SMILESCCC(C)(CC)C(F)(F)F.OC(C(F)(F)F)(C(F)(F)F)C1(F)C2CCC(C2)C1(F)F
InChIInChI=1S/C10H9F9O.C7H13F3/c11-6(4-1-2-5(3-4)7(6,12)13)8(20,9(14,15)16)10(17,18)19;1-4-6(3,5-2)7(8,9)10/h4-5,20H,1-3H2;4-5H2,1-3H3
InChIKeyZQPJWKLQIPJUSQ-UHFFFAOYSA-N
MW470.34 g/mol
LogP6.99
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane

1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane (PubChem CID 91018341) has the molecular formula C17H22F12O and a molecular weight of 470.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane
PubChem CID91018341
Molecular FormulaC17H22F12O
Molecular Weight470.34 g/mol
Exact Mass470.15
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane
SMILESCCC(C)(CC)C(F)(F)F.OC(C(F)(F)F)(C(F)(F)F)C1(F)C2CCC(C2)C1(F)F
InChIInChI=1S/C10H9F9O.C7H13F3/c11-6(4-1-2-5(3-4)7(6,12)13)8(20,9(14,15)16)10(17,18)19;1-4-6(3,5-2)7(8,9)10/h4-5,20H,1-3H2;4-5H2,1-3H3
InChIKeyZQPJWKLQIPJUSQ-UHFFFAOYSA-N
XLogP6.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane (CID 91018341) is 1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane is CCC(C)(CC)C(F)(F)F.OC(C(F)(F)F)(C(F)(F)F)C1(F)C2CCC(C2)C1(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane?
The InChIKey is ZQPJWKLQIPJUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F9O.C7H13F3/c11-6(4-1-2-5(3-4)7(6,12)13)8(20,9(14,15)16)10(17,18)19;1-4-6(3,5-2)7(8,9)10/h4-5,20H,1-3H2;4-5H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane?
1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane has a molecular weight of 470.34 g/mol, XLogP of 6.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane is sourced from PubChem (CID 91018341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).