tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate

C9H12F6O2 — CID 71672018

IUPACtert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
SMILESCC(C)(C)OC(=O)C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O2/c1-6(2,3)17-5(16)7(4,8(10,11)12)9(13,14)15/h1-4H3
InChIKeySAEMAPYWBBOTHC-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.46
Rot. Bonds1

About tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate

tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate (PubChem CID 71672018) has the molecular formula C9H12F6O2 and a molecular weight of 266.18 g/mol. Its IUPAC name is tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
PubChem CID71672018
Molecular FormulaC9H12F6O2
Molecular Weight266.18 g/mol
Exact Mass266.07
IUPAC Nametert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
SMILESCC(C)(C)OC(=O)C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O2/c1-6(2,3)17-5(16)7(4,8(10,11)12)9(13,14)15/h1-4H3
InChIKeySAEMAPYWBBOTHC-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
tert-butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate;hydrochloride
CID 134690891
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate
CID 162347615
[(2R)-3,3-dimethylbutan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 163136848
tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 20615533
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid
CID 2736186
tert-butyl 2-methyl-2-trimethylsilylpropanoate
CID 23650779
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
tert-butyl 2,2-difluoro-3-hydroxypentanoate
CID 58239498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The IUPAC name of tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate (CID 71672018) is tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate.
What is the SMILES notation for tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The canonical SMILES for tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate is CC(C)(C)OC(=O)C(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The InChIKey is SAEMAPYWBBOTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O2/c1-6(2,3)17-5(16)7(4,8(10,11)12)9(13,14)15/h1-4H3.
What are the key properties of tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate has a molecular weight of 266.18 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 71672018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).