3,3,3-trifluoro-2-methyl-2-nitropropanoic acid

C4H4F3NO4 — CID 134994020

IUPAC3,3,3-trifluoro-2-methyl-2-nitropropanoic acid
SMILESCC(C(=O)O)([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C4H4F3NO4/c1-3(2(9)10,8(11)12)4(5,6)7/h1H3,(H,9,10)
InChIKeyVYPPJYJYGPFAEV-UHFFFAOYSA-N
MW187.07 g/mol
LogP0.67
Rot. Bonds2

About 3,3,3-trifluoro-2-methyl-2-nitropropanoic acid

3,3,3-trifluoro-2-methyl-2-nitropropanoic acid (PubChem CID 134994020) has the molecular formula C4H4F3NO4 and a molecular weight of 187.07 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-nitropropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-nitropropanoic acid
PubChem CID134994020
Molecular FormulaC4H4F3NO4
Molecular Weight187.07 g/mol
Exact Mass187.01
IUPAC Name3,3,3-trifluoro-2-methyl-2-nitropropanoic acid
SMILESCC(C(=O)O)([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C4H4F3NO4/c1-3(2(9)10,8(11)12)4(5,6)7/h1H3,(H,9,10)
InChIKeyVYPPJYJYGPFAEV-UHFFFAOYSA-N
XLogP0.67
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.07
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-nitropropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-nitropropanoic acid (CID 134994020) is 3,3,3-trifluoro-2-methyl-2-nitropropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-nitropropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-nitropropanoic acid is CC(C(=O)O)([N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-nitropropanoic acid?
The InChIKey is VYPPJYJYGPFAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO4/c1-3(2(9)10,8(11)12)4(5,6)7/h1H3,(H,9,10).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-nitropropanoic acid?
3,3,3-trifluoro-2-methyl-2-nitropropanoic acid has a molecular weight of 187.07 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-nitropropanoic acid is sourced from PubChem (CID 134994020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).