2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid

C9H15F3O3 — CID 82788319

IUPAC2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid
SMILESCC(C)(COCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O3/c1-8(2,7(13)14)6-15-5-3-4-9(10,11)12/h3-6H2,1-2H3,(H,13,14)
InChIKeyCYQKDDHVKKHBFK-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.46
Rot. Bonds6

About 2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid

2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid (PubChem CID 82788319) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid
PubChem CID82788319
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid
SMILESCC(C)(COCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O3/c1-8(2,7(13)14)6-15-5-3-4-9(10,11)12/h3-6H2,1-2H3,(H,13,14)
InChIKeyCYQKDDHVKKHBFK-UHFFFAOYSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-methyl-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82792259
2-methyl-2-(methylamino)-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82793311
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
3-hexoxy-2,2-dimethylpropanoic acid
CID 79622011
2-methyl-2-(propan-2-ylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
CID 82783636
2-methyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 55106871
1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane
CID 82790057
3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoic acid
CID 89019096
2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
CID 82783635
[2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate
CID 123273899
2-amino-2-ethyl-5-(3,3,3-trifluoropropoxy)pentanoic acid
CID 106807151
5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid
CID 106668336

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid (CID 82788319) is 2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid is CC(C)(COCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid?
The InChIKey is CYQKDDHVKKHBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-8(2,7(13)14)6-15-5-3-4-9(10,11)12/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid?
2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid has a molecular weight of 228.21 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid is sourced from PubChem (CID 82788319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).