4,4-dimethyl-2-(trifluoromethyl)pentanoic acid

C8H13F3O2 — CID 58559804

IUPAC4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
SMILESCC(C)(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-7(2,3)4-5(6(12)13)8(9,10)11/h5H,4H2,1-3H3,(H,12,13)
InChIKeyUOIBZDZMGZFNER-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.69
Rot. Bonds2

About 4,4-dimethyl-2-(trifluoromethyl)pentanoic acid

4,4-dimethyl-2-(trifluoromethyl)pentanoic acid (PubChem CID 58559804) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 4,4-dimethyl-2-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
PubChem CID58559804
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
SMILESCC(C)(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-7(2,3)4-5(6(12)13)8(9,10)11/h5H,4H2,1-3H3,(H,12,13)
InChIKeyUOIBZDZMGZFNER-UHFFFAOYSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
4,4,4-trifluoro-2-(2-fluoropropan-2-yl)butanoic acid
CID 84776651
2-tert-butyl-4,4,4-trifluorobutanoic acid
CID 83136000
2-(trifluoromethyl)pentanoic acid
CID 20539748
3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid
CID 15311141
2-(aminomethyl)-3,3,3-trifluoropropanoic acid;hydrochloride
CID 154825637
2-(aminomethyl)-3,3-difluorobutanoic acid
CID 105429828
3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid
CID 80997534
2-(ethoxymethyl)-3,3,3-trifluoropropanoic acid
CID 23113136
2-(2,2-dimethylpropyl)-3-methylbutanedioic acid;pentadecakis(yttrium)
CID 161214648
2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103253838
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(trifluoromethyl)pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-(trifluoromethyl)pentanoic acid (CID 58559804) is 4,4-dimethyl-2-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-(trifluoromethyl)pentanoic acid is CC(C)(C)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-2-(trifluoromethyl)pentanoic acid?
The InChIKey is UOIBZDZMGZFNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-7(2,3)4-5(6(12)13)8(9,10)11/h5H,4H2,1-3H3,(H,12,13).
What are the key properties of 4,4-dimethyl-2-(trifluoromethyl)pentanoic acid?
4,4-dimethyl-2-(trifluoromethyl)pentanoic acid has a molecular weight of 198.18 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 58559804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).