tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate

C13H21F5O3 — CID 101362037

IUPACtert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate
SMILESCCC(C)(C(F)(F)F)C(F)(F)OCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H21F5O3/c1-6-11(5,12(14,15)16)13(17,18)20-8-7-9(19)21-10(2,3)4/h6-8H2,1-5H3
InChIKeyYIGYTQCLOPQXJH-UHFFFAOYSA-N
MW320.30 g/mol
LogP4.31
Rot. Bonds6

About tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate

tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate (PubChem CID 101362037) has the molecular formula C13H21F5O3 and a molecular weight of 320.30 g/mol. Its IUPAC name is tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate
PubChem CID101362037
Molecular FormulaC13H21F5O3
Molecular Weight320.30 g/mol
Exact Mass320.14
IUPAC Nametert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate
SMILESCCC(C)(C(F)(F)F)C(F)(F)OCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H21F5O3/c1-6-11(5,12(14,15)16)13(17,18)20-8-7-9(19)21-10(2,3)4/h6-8H2,1-5H3
InChIKeyYIGYTQCLOPQXJH-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate
CID 71619040
ditert-butyl pentanedioate
CID 3016405
tert-butyl 3-(2,2-difluorobutanoylamino)propanoate
CID 88588037
tert-butyl 3-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxypropanoate
CID 178163461
tert-butyl 3-[2-(methylideneamino)ethoxy]propanoate
CID 163848799
tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
CID 89312273
4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate
CID 59660279
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate?
The IUPAC name of tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate (CID 101362037) is tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate?
The canonical SMILES for tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate is CCC(C)(C(F)(F)F)C(F)(F)OCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate?
The InChIKey is YIGYTQCLOPQXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F5O3/c1-6-11(5,12(14,15)16)13(17,18)20-8-7-9(19)21-10(2,3)4/h6-8H2,1-5H3.
What are the key properties of tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate?
tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate has a molecular weight of 320.30 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate is sourced from PubChem (CID 101362037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).