2-nitro-4-(trifluoromethyl)phenol

C7H4F3NO3 — CID 9816

IUPAC2-nitro-4-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
InChIKeyXZEDEVRSUANQEM-UHFFFAOYSA-N
MW207.11 g/mol
LogP2.32
Rot. Bonds1

About 2-nitro-4-(trifluoromethyl)phenol

2-nitro-4-(trifluoromethyl)phenol (PubChem CID 9816) has the molecular formula C7H4F3NO3 and a molecular weight of 207.11 g/mol. Its IUPAC name is 2-nitro-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-nitro-4-(trifluoromethyl)phenol
PubChem CID9816
Molecular FormulaC7H4F3NO3
Molecular Weight207.11 g/mol
Exact Mass207.01
IUPAC Name2-nitro-4-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
InChIKeyXZEDEVRSUANQEM-UHFFFAOYSA-N
XLogP2.32
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 52.32
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'}

Analyze 2-nitro-4-(trifluoromethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(trifluoromethyl)phenol?
The IUPAC name of 2-nitro-4-(trifluoromethyl)phenol (CID 9816) is 2-nitro-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-nitro-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-nitro-4-(trifluoromethyl)phenol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1O.
What is the InChIKey of 2-nitro-4-(trifluoromethyl)phenol?
The InChIKey is XZEDEVRSUANQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H.
What are the key properties of 2-nitro-4-(trifluoromethyl)phenol?
2-nitro-4-(trifluoromethyl)phenol has a molecular weight of 207.11 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(trifluoromethyl)phenol is sourced from PubChem (CID 9816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).