2,4,4-trifluoro-2-formamido-3-methylbutanoic acid

C6H8F3NO3 — CID 122442164

IUPAC2,4,4-trifluoro-2-formamido-3-methylbutanoic acid
SMILESCC(C(F)F)C(F)(NC=O)C(=O)O
InChIInChI=1S/C6H8F3NO3/c1-3(4(7)8)6(9,5(12)13)10-2-11/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyXBNFZMYCBYBDNG-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.38
Rot. Bonds5

About 2,4,4-trifluoro-2-formamido-3-methylbutanoic acid

2,4,4-trifluoro-2-formamido-3-methylbutanoic acid (PubChem CID 122442164) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is 2,4,4-trifluoro-2-formamido-3-methylbutanoic acid.

Molecular Properties

Compound Name2,4,4-trifluoro-2-formamido-3-methylbutanoic acid
PubChem CID122442164
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name2,4,4-trifluoro-2-formamido-3-methylbutanoic acid
SMILESCC(C(F)F)C(F)(NC=O)C(=O)O
InChIInChI=1S/C6H8F3NO3/c1-3(4(7)8)6(9,5(12)13)10-2-11/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyXBNFZMYCBYBDNG-UHFFFAOYSA-N
XLogP0.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trifluoro-2-formamido-3-methylbutanoic acid?
The IUPAC name of 2,4,4-trifluoro-2-formamido-3-methylbutanoic acid (CID 122442164) is 2,4,4-trifluoro-2-formamido-3-methylbutanoic acid.
What is the SMILES notation for 2,4,4-trifluoro-2-formamido-3-methylbutanoic acid?
The canonical SMILES for 2,4,4-trifluoro-2-formamido-3-methylbutanoic acid is CC(C(F)F)C(F)(NC=O)C(=O)O.
What is the InChIKey of 2,4,4-trifluoro-2-formamido-3-methylbutanoic acid?
The InChIKey is XBNFZMYCBYBDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-3(4(7)8)6(9,5(12)13)10-2-11/h2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2,4,4-trifluoro-2-formamido-3-methylbutanoic acid?
2,4,4-trifluoro-2-formamido-3-methylbutanoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trifluoro-2-formamido-3-methylbutanoic acid is sourced from PubChem (CID 122442164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).