3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid

C12H18F4O4 — CID 59611871

IUPAC3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid
SMILESCCC(OC(=O)C(C)(C)CC)C(F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H18F4O4/c1-5-7(20-9(19)10(3,4)6-2)11(13,8(17)18)12(14,15)16/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyICEQHPIIVLOJNI-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.10
Rot. Bonds6

About 3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid

3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid (PubChem CID 59611871) has the molecular formula C12H18F4O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid
PubChem CID59611871
Molecular FormulaC12H18F4O4
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid
SMILESCCC(OC(=O)C(C)(C)CC)C(F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H18F4O4/c1-5-7(20-9(19)10(3,4)6-2)11(13,8(17)18)12(14,15)16/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyICEQHPIIVLOJNI-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid?
The IUPAC name of 3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid (CID 59611871) is 3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid is CCC(OC(=O)C(C)(C)CC)C(F)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid?
The InChIKey is ICEQHPIIVLOJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O4/c1-5-7(20-9(19)10(3,4)6-2)11(13,8(17)18)12(14,15)16/h7H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid?
3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid has a molecular weight of 302.26 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 59611871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).