1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

C9H11F7O2 — CID 58789609

IUPAC1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(CF)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F7O2/c1-3-7(2,9(14,15)16)6(17)18-5(4-10)8(11,12)13/h5H,3-4H2,1-2H3
InChIKeyYQPDXJVSNXEQFH-UHFFFAOYSA-N
MW284.17 g/mol
LogP3.41
Rot. Bonds4

About 1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58789609) has the molecular formula C9H11F7O2 and a molecular weight of 284.17 g/mol. Its IUPAC name is 1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58789609
Molecular FormulaC9H11F7O2
Molecular Weight284.17 g/mol
Exact Mass284.06
IUPAC Name1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(CF)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F7O2/c1-3-7(2,9(14,15)16)6(17)18-5(4-10)8(11,12)13/h5H,3-4H2,1-2H3
InChIKeyYQPDXJVSNXEQFH-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 88981405
3-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 59594152
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 135139140
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
2-methyl-2-(trifluoromethyl)butanoic acid;bis(yttrium)
CID 21063652
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
CID 169428052
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-dimethylpropanoate
CID 89221674
(6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate
CID 160514346
1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate
CID 87246671

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (CID 58789609) is 1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(CF)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is YQPDXJVSNXEQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7O2/c1-3-7(2,9(14,15)16)6(17)18-5(4-10)8(11,12)13/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 284.17 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58789609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).