3-methylbutanamide;2,2,2-trifluoroacetic acid

C7H12F3NO3 — CID 23071178

IUPAC3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO.C2HF3O2/c1-4(2)3-5(6)7;3-2(4,5)1(6)7/h4H,3H2,1-2H3,(H2,6,7);(H,6,7)
InChIKeyAVQHZEBKGAZVHW-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.15
Rot. Bonds2

About 3-methylbutanamide;2,2,2-trifluoroacetic acid

3-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 23071178) has the molecular formula C7H12F3NO3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 3-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID23071178
Molecular FormulaC7H12F3NO3
Molecular Weight215.17 g/mol
Exact Mass215.08
IUPAC Name3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO.C2HF3O2/c1-4(2)3-5(6)7;3-2(4,5)1(6)7/h4H,3H2,1-2H3,(H2,6,7);(H,6,7)
InChIKeyAVQHZEBKGAZVHW-UHFFFAOYSA-N
XLogP1.15
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methylbutanamide;2,2,2-trifluoroacetic acid (CID 23071178) is 3-methylbutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methylbutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methylbutanamide;2,2,2-trifluoroacetic acid is CC(C)CC(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is AVQHZEBKGAZVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C2HF3O2/c1-4(2)3-5(6)7;3-2(4,5)1(6)7/h4H,3H2,1-2H3,(H2,6,7);(H,6,7).
What are the key properties of 3-methylbutanamide;2,2,2-trifluoroacetic acid?
3-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 215.17 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23071178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).