methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate

C6H6F6O2 — CID 23236316

IUPACmethyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O2/c1-14-4(13)3(6(10,11)12)2-5(7,8)9/h3H,2H2,1H3
InChIKeyLROFEOMEAWUVKC-UHFFFAOYSA-N
MW224.10 g/mol
LogP2.29
Rot. Bonds2

About methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate

methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate (PubChem CID 23236316) has the molecular formula C6H6F6O2 and a molecular weight of 224.10 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
PubChem CID23236316
Molecular FormulaC6H6F6O2
Molecular Weight224.10 g/mol
Exact Mass224.03
IUPAC Namemethyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O2/c1-14-4(13)3(6(10,11)12)2-5(7,8)9/h3H,2H2,1H3
InChIKeyLROFEOMEAWUVKC-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
CID 84717436
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
methyl 4-oxo-2-(trifluoromethyl)hex-5-enoate
CID 91926714
4,4,4-trifluoro-2-(trifluoromethyl)butanoyl fluoride;hydrofluoride
CID 91399303
methyl 2-amino-6,6,6-trifluoro-5-hydroxyhexanoate
CID 90115107
methyl (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate;hydrochloride
CID 44717556
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
methyl (2R)-2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride
CID 170911098
dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate
CID 146296842
2-tert-butyl-4,4,4-trifluorobutanoic acid
CID 83136000

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate (CID 23236316) is methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate is COC(=O)C(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate?
The InChIKey is LROFEOMEAWUVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O2/c1-14-4(13)3(6(10,11)12)2-5(7,8)9/h3H,2H2,1H3.
What are the key properties of methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate?
methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate has a molecular weight of 224.10 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 23236316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).