1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate

C8H9F7O2 — CID 153303704

IUPAC1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-3-4(2)5(16)17-6(9,7(10,11)12)8(13,14)15/h4H,3H2,1-2H3
InChIKeyLAESQWRSJYRPFE-UHFFFAOYSA-N
MW270.14 g/mol
LogP3.37
Rot. Bonds3

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

1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate (PubChem CID 153303704) has the molecular formula C8H9F7O2 and a molecular weight of 270.14 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
PubChem CID153303704
Molecular FormulaC8H9F7O2
Molecular Weight270.14 g/mol
Exact Mass270.05
IUPAC Name1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-3-4(2)5(16)17-6(9,7(10,11)12)8(13,14)15/h4H,3H2,1-2H3
InChIKeyLAESQWRSJYRPFE-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate
CID 129082618
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
[2-methyl-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-methylbutanoate
CID 157260308
2,4-dimethylpentan-2-yl 2-methylbutanoate
CID 121443885
1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate
CID 154086915
2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
CID 58004967
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
2-phenylbutan-2-yl 2-methylbutanoate
CID 59331016
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
CID 155645532
ethane;ethyl 2-methylbutanoate
CID 144747106
ethane;methyl (2R)-2-methylbutanoate
CID 143689114

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate?
The IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate (CID 153303704) is 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate.
What is the SMILES notation for 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate?
The canonical SMILES for 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate is CCC(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate?
The InChIKey is LAESQWRSJYRPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7O2/c1-3-4(2)5(16)17-6(9,7(10,11)12)8(13,14)15/h4H,3H2,1-2H3.
What are the key properties of 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate?
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate has a molecular weight of 270.14 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate is sourced from PubChem (CID 153303704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).