1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate

C8H10F6O2 — CID 162592800

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F6O2/c1-4(2)3-5(15)16-6(7(9,10)11)8(12,13)14/h4,6H,3H2,1-2H3
InChIKeySMUPTABXAQBHEO-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.07
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate (PubChem CID 162592800) has the molecular formula C8H10F6O2 and a molecular weight of 252.15 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
PubChem CID162592800
Molecular FormulaC8H10F6O2
Molecular Weight252.15 g/mol
Exact Mass252.06
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F6O2/c1-4(2)3-5(15)16-6(7(9,10)11)8(12,13)14/h4,6H,3H2,1-2H3
InChIKeySMUPTABXAQBHEO-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate (CID 162592800) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate is CC(C)CC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate?
The InChIKey is SMUPTABXAQBHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F6O2/c1-4(2)3-5(15)16-6(7(9,10)11)8(12,13)14/h4,6H,3H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate has a molecular weight of 252.15 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate is sourced from PubChem (CID 162592800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).