2-tert-butyl-4,4,4-trifluorobutanoic acid

C8H13F3O2 — CID 83136000

IUPAC2-tert-butyl-4,4,4-trifluorobutanoic acid
SMILESCC(C)(C)C(CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3O2/c1-7(2,3)5(6(12)13)4-8(9,10)11/h5H,4H2,1-3H3,(H,12,13)
InChIKeyUPQLCMWTLMHLED-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.69
Rot. Bonds2

About 2-tert-butyl-4,4,4-trifluorobutanoic acid

2-tert-butyl-4,4,4-trifluorobutanoic acid (PubChem CID 83136000) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-tert-butyl-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-tert-butyl-4,4,4-trifluorobutanoic acid
PubChem CID83136000
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name2-tert-butyl-4,4,4-trifluorobutanoic acid
SMILESCC(C)(C)C(CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3O2/c1-7(2,3)5(6(12)13)4-8(9,10)11/h5H,4H2,1-3H3,(H,12,13)
InChIKeyUPQLCMWTLMHLED-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

4,4,4-trifluoro-2-(2-fluoropropan-2-yl)butanoic acid
CID 84776651
2-tert-butyl-6,6,6-trifluorohexanoic acid
CID 83137658
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 58559804
2-(2,2-difluoroethyl)-3,3-dimethylbutanoic acid
CID 83137201
4,4,4-trifluoro-2-iodobutanoic acid
CID 19436674
2-tert-butyl-4-hydroxy-4-phenylpentanoic acid
CID 83139569
2-(aminomethyl)-3,3-difluorobutanoic acid
CID 105429828
2,4,4,4-tetrafluorobutanoic acid
CID 24794893
3,3-dimethyl-2-(trimethylsilylmethyl)butanoic acid
CID 57231506
2-tert-butyl-5-hydroxyhexanoic acid
CID 22275994
(2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid
CID 11435220

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-tert-butyl-4,4,4-trifluorobutanoic acid (CID 83136000) is 2-tert-butyl-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-tert-butyl-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-tert-butyl-4,4,4-trifluorobutanoic acid is CC(C)(C)C(CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-tert-butyl-4,4,4-trifluorobutanoic acid?
The InChIKey is UPQLCMWTLMHLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-7(2,3)5(6(12)13)4-8(9,10)11/h5H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-tert-butyl-4,4,4-trifluorobutanoic acid?
2-tert-butyl-4,4,4-trifluorobutanoic 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 2-tert-butyl-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 83136000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).