methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid

C7H11F3O4 — CID 174483171

IUPACmethyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10O2.C2HF3O2/c1-4(2)5(6)7-3;3-2(4,5)1(6)7/h4H,1-3H3;(H,6,7)
InChIKeyJVRBAWGWFYBLLC-UHFFFAOYSA-N
MW216.15 g/mol
LogP1.45
Rot. Bonds1

About methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid

methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 174483171) has the molecular formula C7H11F3O4 and a molecular weight of 216.15 g/mol. Its IUPAC name is methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID174483171
Molecular FormulaC7H11F3O4
Molecular Weight216.15 g/mol
Exact Mass216.06
IUPAC Namemethyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10O2.C2HF3O2/c1-4(2)5(6)7-3;3-2(4,5)1(6)7/h4H,1-3H3;(H,6,7)
InChIKeyJVRBAWGWFYBLLC-UHFFFAOYSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.15
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methylpropanoate;titanium
CID 174633551
methyl hydrogen carbonate;2,2,2-trifluoroacetic acid
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methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid
CID 87814494
dimethyl (2R,3S)-2-amino-3-methoxybutanedioate;2,2,2-trifluoroacetic acid
CID 11370186
methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)
CID 172751542
N-methoxymethanamine;2,2,2-trifluoroacetic acid
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methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid
CID 175987432
propan-2-yl carbamate;2,2,2-trifluoroacetic acid
CID 172725530
methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid
CID 66742601
2-methylbutane-2,3-diamine;bis(2,2,2-trifluoroacetic acid)
CID 171930864
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192
methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate
CID 72737807

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid (CID 174483171) is methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid is COC(=O)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is JVRBAWGWFYBLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C2HF3O2/c1-4(2)5(6)7-3;3-2(4,5)1(6)7/h4H,1-3H3;(H,6,7).
What are the key properties of methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid?
methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 216.15 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174483171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).