4-(difluoromethoxy)-2,2-dimethylbutanoic acid

C7H12F2O3 — CID 84718616

IUPAC4-(difluoromethoxy)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOC(F)F)C(=O)O
InChIInChI=1S/C7H12F2O3/c1-7(2,5(10)11)3-4-12-6(8)9/h6H,3-4H2,1-2H3,(H,10,11)
InChIKeyRCNRXTLUHMEFTD-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.73
Rot. Bonds5

About 4-(difluoromethoxy)-2,2-dimethylbutanoic acid

4-(difluoromethoxy)-2,2-dimethylbutanoic acid (PubChem CID 84718616) has the molecular formula C7H12F2O3 and a molecular weight of 182.17 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(difluoromethoxy)-2,2-dimethylbutanoic acid
PubChem CID84718616
Molecular FormulaC7H12F2O3
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Name4-(difluoromethoxy)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOC(F)F)C(=O)O
InChIInChI=1S/C7H12F2O3/c1-7(2,5(10)11)3-4-12-6(8)9/h6H,3-4H2,1-2H3,(H,10,11)
InChIKeyRCNRXTLUHMEFTD-UHFFFAOYSA-N
XLogP1.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-ethoxypropan-2-yloxy)-2,2-dimethylbutanoic acid
CID 103490852
6-(2,2-difluoroethoxy)-2,2-dimethylhexanoic acid
CID 106714392
4-[2-(2-butoxyethoxy)ethoxy]-2,2-dimethylbutanoic acid
CID 104565005
4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid
CID 65252904
2-(difluoromethoxymethyl)-2-methylbutanoic acid
CID 123470476
5-(2-methoxyethoxy)-2,2-dimethyl-5-oxopentanoic acid
CID 135339214
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
butyl 2-methylpropanoate;2,2-dimethylhexanoic acid
CID 158280727
6-ethoxy-2,2-dimethylheptanoic acid
CID 58051177
5-hydroxy-2,2,5-trimethylhexanoic acid
CID 79425449
2-(3,3-difluorobutoxy)propanoic acid
CID 84658279
2,2-dimethyldocosanoic acid
CID 23471202

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(difluoromethoxy)-2,2-dimethylbutanoic acid (CID 84718616) is 4-(difluoromethoxy)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(difluoromethoxy)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(difluoromethoxy)-2,2-dimethylbutanoic acid is CC(C)(CCOC(F)F)C(=O)O.
What is the InChIKey of 4-(difluoromethoxy)-2,2-dimethylbutanoic acid?
The InChIKey is RCNRXTLUHMEFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3/c1-7(2,5(10)11)3-4-12-6(8)9/h6H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 4-(difluoromethoxy)-2,2-dimethylbutanoic acid?
4-(difluoromethoxy)-2,2-dimethylbutanoic acid has a molecular weight of 182.17 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 84718616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).