4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid

C6H9F3O3 — CID 105441958

IUPAC4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid
SMILESCOC(C)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-5(12-2,3-4(10)11)6(7,8)9/h3H2,1-2H3,(H,10,11)
InChIKeyPZYXCNOLMNQXSK-UHFFFAOYSA-N
MW186.13 g/mol
LogP1.43
Rot. Bonds3

About 4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid

4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid (PubChem CID 105441958) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid
PubChem CID105441958
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Name4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid
SMILESCOC(C)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-5(12-2,3-4(10)11)6(7,8)9/h3H2,1-2H3,(H,10,11)
InChIKeyPZYXCNOLMNQXSK-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-methoxy-2-methylpropan-1-ol
CID 102380901
3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid
CID 170638924
3-methoxy-3-methylpentanoic acid
CID 105428921
4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid
CID 87620822
4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
CID 139080677
3,3,5,5-tetrafluorohexanoic acid
CID 121308526
4,4,4-trifluoro-3-(4-hydroxyphenyl)-3-methoxybutanoic acid
CID 84738454
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid
CID 105437453
3-amino-4-methoxy-3-methylbutanoic acid
CID 64666411
methane;propan-2-one;1,1,1-trifluoro-2-methoxy-2-methylpropane
CID 162111882

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid (CID 105441958) is 4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid is COC(C)(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid?
The InChIKey is PZYXCNOLMNQXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3/c1-5(12-2,3-4(10)11)6(7,8)9/h3H2,1-2H3,(H,10,11).
What are the key properties of 4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid?
4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid has a molecular weight of 186.13 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 105441958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).