2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate

C16H24F6O3 — CID 90911284

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC.OC(C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O.C6H12O2/c11-9(12,13)8(17,10(14,15)16)7-4-5-1-2-6(7)3-5;1-4-5(2)6(7)8-3/h5-7,17H,1-4H2;5H,4H2,1-3H3
InChIKeyKDZVSKXVCHQWIA-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.48
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate

2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate (PubChem CID 90911284) has the molecular formula C16H24F6O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate
PubChem CID90911284
Molecular FormulaC16H24F6O3
Molecular Weight378.35 g/mol
Exact Mass378.16
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC.OC(C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O.C6H12O2/c11-9(12,13)8(17,10(14,15)16)7-4-5-1-2-6(7)3-5;1-4-5(2)6(7)8-3/h5-7,17H,1-4H2;5H,4H2,1-3H3
InChIKeyKDZVSKXVCHQWIA-UHFFFAOYSA-N
XLogP4.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate with MolForge

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Related Compounds

methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane
CID 90693172
bis(2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 157372663
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
CID 20826514
2-(2-bicyclo[2.2.1]heptanyl)butan-2-yl 2-methylpropanoate
CID 59491988
[1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
CID 130310919
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol
CID 58958840
[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate
CID 162591288
methyl 2-methylbutanoate;methyl 2-methylpropanoate
CID 175395072
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
CID 21131318
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2-methylpropanoate;ethane
CID 123922780

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate (CID 90911284) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate is CCC(C)C(=O)OC.OC(C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate?
The InChIKey is KDZVSKXVCHQWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O.C6H12O2/c11-9(12,13)8(17,10(14,15)16)7-4-5-1-2-6(7)3-5;1-4-5(2)6(7)8-3/h5-7,17H,1-4H2;5H,4H2,1-3H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate has a molecular weight of 378.35 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate is sourced from PubChem (CID 90911284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).