4,4,4-trifluoro-3-(methoxymethyl)butanoic acid

C6H9F3O3 — CID 82405962

IUPAC4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
SMILESCOCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-12-3-4(2-5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyKIONFOOOSUDBQG-UHFFFAOYSA-N
MW186.13 g/mol
LogP1.29
Rot. Bonds4

About 4,4,4-trifluoro-3-(methoxymethyl)butanoic acid

4,4,4-trifluoro-3-(methoxymethyl)butanoic acid (PubChem CID 82405962) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(methoxymethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
PubChem CID82405962
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Name4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
SMILESCOCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-12-3-4(2-5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyKIONFOOOSUDBQG-UHFFFAOYSA-N
XLogP1.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid
CID 167048616
3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride
CID 154577305
(3S)-3-hydroxy-4-methoxybutanoic acid
CID 124506936
3,3,3-trifluoro-2-(methoxymethyl)propane-1-sulfonyl chloride
CID 170915267
5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pentanoic acid
CID 50986501
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190
N-(1,1,1-trifluoro-3-methoxypropan-2-yl)propanamide
CID 121359379
4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid
CID 63072939
(3R,5R)-5-amino-6-(methylamino)-3-(trifluoromethyl)hexanoic acid
CID 125425862
4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid
CID 63073610
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(methoxymethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(methoxymethyl)butanoic acid (CID 82405962) is 4,4,4-trifluoro-3-(methoxymethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(methoxymethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(methoxymethyl)butanoic acid is COCC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(methoxymethyl)butanoic acid?
The InChIKey is KIONFOOOSUDBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3/c1-12-3-4(2-5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 4,4,4-trifluoro-3-(methoxymethyl)butanoic acid?
4,4,4-trifluoro-3-(methoxymethyl)butanoic acid has a molecular weight of 186.13 g/mol, XLogP of 1.29, 4 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-(methoxymethyl)butanoic acid is sourced from PubChem (CID 82405962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).