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

C3H2F3NO4 — CID 18519406

IUPAC3,3,3-trifluoro-2-nitropropanoic acid
SMILESO=C(O)C([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C3H2F3NO4/c4-3(5,6)1(2(8)9)7(10)11/h1H,(H,8,9)
InChIKeyUAYVQOQJBZDSIP-UHFFFAOYSA-N
MW173.05 g/mol
LogP0.28
Rot. Bonds2

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

3,3,3-trifluoro-2-nitropropanoic acid (PubChem CID 18519406) has the molecular formula C3H2F3NO4 and a molecular weight of 173.05 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-nitropropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-nitropropanoic acid
PubChem CID18519406
Molecular FormulaC3H2F3NO4
Molecular Weight173.05 g/mol
Exact Mass172.99
IUPAC Name3,3,3-trifluoro-2-nitropropanoic acid
SMILESO=C(O)C([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C3H2F3NO4/c4-3(5,6)1(2(8)9)7(10)11/h1H,(H,8,9)
InChIKeyUAYVQOQJBZDSIP-UHFFFAOYSA-N
XLogP0.28
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.05
LogP ≤ 50.28
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-nitropropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-nitropropanoic acid (CID 18519406) is 3,3,3-trifluoro-2-nitropropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-nitropropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-nitropropanoic acid is O=C(O)C([N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-nitropropanoic acid?
The InChIKey is UAYVQOQJBZDSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F3NO4/c4-3(5,6)1(2(8)9)7(10)11/h1H,(H,8,9).
What are the key properties of 3,3,3-trifluoro-2-nitropropanoic acid?
3,3,3-trifluoro-2-nitropropanoic acid has a molecular weight of 173.05 g/mol, XLogP of 0.28, 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-nitropropanoic acid is sourced from PubChem (CID 18519406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).