2,2-dimethylbutyl 3,3,3-trifluoropropanoate

C9H15F3O2 — CID 140839252

IUPAC2,2-dimethylbutyl 3,3,3-trifluoropropanoate
SMILESCCC(C)(C)COC(=O)CC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-4-8(2,3)6-14-7(13)5-9(10,11)12/h4-6H2,1-3H3
InChIKeyUJVBYNITQSLXNQ-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.92
Rot. Bonds4

About 2,2-dimethylbutyl 3,3,3-trifluoropropanoate

2,2-dimethylbutyl 3,3,3-trifluoropropanoate (PubChem CID 140839252) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2,2-dimethylbutyl 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name2,2-dimethylbutyl 3,3,3-trifluoropropanoate
PubChem CID140839252
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name2,2-dimethylbutyl 3,3,3-trifluoropropanoate
SMILESCCC(C)(C)COC(=O)CC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-4-8(2,3)6-14-7(13)5-9(10,11)12/h4-6H2,1-3H3
InChIKeyUJVBYNITQSLXNQ-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
CID 162194215
2,2-dimethylbutyl 3-fluoropropanoate
CID 140839243
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate
CID 89030525
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990
2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate
CID 173358010
(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
CID 162710728
2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
CID 58004967
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
2,2-dimethylbutyl (2S)-2-chloropropanoate
CID 167342652
2,2,2-trifluoroethyl N-(2,2-dimethylbutyl)carbamate
CID 103465110
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
3-methoxypropyl 3,3,3-trifluoropropanoate
CID 88537757

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl 3,3,3-trifluoropropanoate?
The IUPAC name of 2,2-dimethylbutyl 3,3,3-trifluoropropanoate (CID 140839252) is 2,2-dimethylbutyl 3,3,3-trifluoropropanoate.
What is the SMILES notation for 2,2-dimethylbutyl 3,3,3-trifluoropropanoate?
The canonical SMILES for 2,2-dimethylbutyl 3,3,3-trifluoropropanoate is CCC(C)(C)COC(=O)CC(F)(F)F.
What is the InChIKey of 2,2-dimethylbutyl 3,3,3-trifluoropropanoate?
The InChIKey is UJVBYNITQSLXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-4-8(2,3)6-14-7(13)5-9(10,11)12/h4-6H2,1-3H3.
What are the key properties of 2,2-dimethylbutyl 3,3,3-trifluoropropanoate?
2,2-dimethylbutyl 3,3,3-trifluoropropanoate has a molecular weight of 212.21 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl 3,3,3-trifluoropropanoate is sourced from PubChem (CID 140839252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).