3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid

C9H11F6NO3 — CID 103309205

IUPAC3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6NO3/c1-7(2,3-4(17)18)16-6(19)5(8(10,11)12)9(13,14)15/h5H,3H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyFDMUWUBDJLPXSJ-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.10
Rot. Bonds4

About 3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid

3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid (PubChem CID 103309205) has the molecular formula C9H11F6NO3 and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
PubChem CID103309205
Molecular FormulaC9H11F6NO3
Molecular Weight295.18 g/mol
Exact Mass295.06
IUPAC Name3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6NO3/c1-7(2,3-4(17)18)16-6(19)5(8(10,11)12)9(13,14)15/h5H,3H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyFDMUWUBDJLPXSJ-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid with MolForge

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Related Compounds

3-Fluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 20067302
2-[1-(2,2-Difluorobutanoylamino)cyclopropyl]acetic acid
CID 68248743
(2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 156735711
2,3-Dimethyl-2-(2,2,2-trifluoroacetamido)butanoic acid
CID 165915656
2-(2,2-Difluoropropanoylamino)-2,3-dimethylbutanoic acid
CID 167170266
2-(2,2-Difluoropropanoylamino)-2-methylbutanoic acid
CID 167170355
3-Methyl-3-(trifluoroacetamido)butanoic acid
CID 64670942
3-Methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 64673267
2,2,3-Trimethyl-3-(trifluoroacetamido)butanoic acid
CID 65261461
2,2,3-Trimethyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 65261708
3-Methyl-3-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 65710893
2,2,3-Trimethyl-3-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 65711710

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid (CID 103309205) is 3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid is CC(C)(CC(=O)O)NC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid?
The InChIKey is FDMUWUBDJLPXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO3/c1-7(2,3-4(17)18)16-6(19)5(8(10,11)12)9(13,14)15/h5H,3H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid?
3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid has a molecular weight of 295.18 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 103309205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).