1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol

C9H8F3NO3 — CID 12808785

IUPAC1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol
SMILESO=[N+]([O-])CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)8(14,6-13(15)16)7-4-2-1-3-5-7/h1-5,14H,6H2
InChIKeyCEYAQLFOMNYIRE-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.71
Rot. Bonds3

About 1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol

1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol (PubChem CID 12808785) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol
PubChem CID12808785
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol
SMILESO=[N+]([O-])CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)8(14,6-13(15)16)7-4-2-1-3-5-7/h1-5,14H,6H2
InChIKeyCEYAQLFOMNYIRE-UHFFFAOYSA-N
XLogP1.71
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.71
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 1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol (CID 12808785) is 1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol is O=[N+]([O-])CC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol?
The InChIKey is CEYAQLFOMNYIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-9(11,12)8(14,6-13(15)16)7-4-2-1-3-5-7/h1-5,14H,6H2.
What are the key properties of 1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol?
1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol has a molecular weight of 235.16 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-nitro-2-phenylpropan-2-ol is sourced from PubChem (CID 12808785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).