3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid

C8H12F3NO3 — CID 64673267

IUPAC3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-7(2,4-6(14)15)12-5(13)3-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyQFNQYRYXWJMUII-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.31
Rot. Bonds4

About 3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid

3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid (PubChem CID 64673267) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid
PubChem CID64673267
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-7(2,4-6(14)15)12-5(13)3-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyQFNQYRYXWJMUII-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-trifluoroacetyl-isovaline
CID 129724088
2-Ethyl-2-((2,2,2-trifluoroacetyl)amino)butanoic acid
CID 79807087
2-[1-(2,2-Difluorobutanoylamino)cyclopropyl]acetic acid
CID 68248743
2-Methyl-2-(trifluoroacetamido)butanoic acid
CID 79793677
(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-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 64671724
3-Methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 64672558
2,2,3-Trimethyl-3-(trifluoroacetamido)butanoic acid
CID 65261461

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid (CID 64673267) is 3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid is CC(C)(CC(=O)O)NC(=O)CC(F)(F)F.
What is the InChIKey of 3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid?
The InChIKey is QFNQYRYXWJMUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-7(2,4-6(14)15)12-5(13)3-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid?
3-methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.31, 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-trifluoropropanoylamino)butanoic acid is sourced from PubChem (CID 64673267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).