2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid

C6H9F3O3 — CID 86635123

IUPAC2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid
SMILESCC(C)(OCC(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-5(2,6(7,8)9)12-3-4(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyNZQXODKCWOJANP-UHFFFAOYSA-N
MW186.13 g/mol
LogP1.43
Rot. Bonds3

About 2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid

2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid (PubChem CID 86635123) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is 2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid
PubChem CID86635123
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Name2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid
SMILESCC(C)(OCC(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-5(2,6(7,8)9)12-3-4(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyNZQXODKCWOJANP-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

2-(Tert-butoxy)acetic acid
CID 2760998
Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 10867048
Ethyl 2-hydroxy-3,3,3-trifluoro-2-trifluoromethylpropionate
CID 13384220
2-(2,2,2-Trifluoroethoxy)propanoic acid
CID 10511382
Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 13384224
2-((2-Methylbutan-2-yl)oxy)acetic acid
CID 23600030
2-Methyl-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 89686659
(S)-3,3,3-trifluoro-2-hydroxy-2-methyl-propionic acid ethyl ester
CID 11030517
Ethoxydifluoroacetic acid
CID 20528901
(R)-3,3,3-trifluoro-2-hydroxy-2-methyl-propionic acid ethyl ester
CID 26985621
Butanoic acid, 2-hydroxy-2-(trifluoromethyl)-, ethyl ester
CID 57437841
Propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate
CID 71346257

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?
The IUPAC name of 2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid (CID 86635123) is 2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid.
What is the SMILES notation for 2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?
The canonical SMILES for 2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid is CC(C)(OCC(=O)O)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?
The InChIKey is NZQXODKCWOJANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3/c1-5(2,6(7,8)9)12-3-4(10)11/h3H2,1-2H3,(H,10,11).
What are the key properties of 2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?
2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic 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 2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid is sourced from PubChem (CID 86635123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).