3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid

C12H20F3NO3 — CID 88907475

IUPAC3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid
SMILESCCC(CC)(CC)C(=O)NC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-4-11(5-2,6-3)10(19)16-8(7-9(17)18)12(13,14)15/h8H,4-7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyDTQOLROYXMPUQF-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.72
Rot. Bonds7

About 3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid

3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid (PubChem CID 88907475) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid
PubChem CID88907475
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid
SMILESCCC(CC)(CC)C(=O)NC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-4-11(5-2,6-3)10(19)16-8(7-9(17)18)12(13,14)15/h8H,4-7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyDTQOLROYXMPUQF-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzamido-4,4,4-trifluorobutanoic acid
CID 3487458
2-(2,2-diethylbutanoylamino)acetic acid
CID 88907471
3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 167952807
3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 167936797
4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 138057763
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190
4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid
CID 138032082
4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid
CID 46982763
(3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid
CID 141426113
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
(3R)-4-methyl-3-(trifluoromethyl)pentanoic acid
CID 95022408
(2R)-2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107825290

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid (CID 88907475) is 3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid is CCC(CC)(CC)C(=O)NC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid?
The InChIKey is DTQOLROYXMPUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-4-11(5-2,6-3)10(19)16-8(7-9(17)18)12(13,14)15/h8H,4-7H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid?
3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethylbutanoylamino)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 88907475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).