4-chloro-2-nitro-5-(trifluoromethyl)phenol

C7H3ClF3NO3 — CID 66879688

IUPAC4-chloro-2-nitro-5-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1cc(Cl)c(C(F)(F)F)cc1O
InChIInChI=1S/C7H3ClF3NO3/c8-4-2-5(12(14)15)6(13)1-3(4)7(9,10)11/h1-2,13H
InChIKeyXGTINBMIZOAJTR-UHFFFAOYSA-N
MW241.55 g/mol
LogP2.97
Rot. Bonds1

About 4-chloro-2-nitro-5-(trifluoromethyl)phenol

4-chloro-2-nitro-5-(trifluoromethyl)phenol (PubChem CID 66879688) has the molecular formula C7H3ClF3NO3 and a molecular weight of 241.55 g/mol. Its IUPAC name is 4-chloro-2-nitro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-chloro-2-nitro-5-(trifluoromethyl)phenol
PubChem CID66879688
Molecular FormulaC7H3ClF3NO3
Molecular Weight241.55 g/mol
Exact Mass240.98
IUPAC Name4-chloro-2-nitro-5-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1cc(Cl)c(C(F)(F)F)cc1O
InChIInChI=1S/C7H3ClF3NO3/c8-4-2-5(12(14)15)6(13)1-3(4)7(9,10)11/h1-2,13H
InChIKeyXGTINBMIZOAJTR-UHFFFAOYSA-N
XLogP2.97
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.55
LogP ≤ 52.97
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 4-chloro-2-nitro-5-(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 4-chloro-2-nitro-5-(trifluoromethyl)phenol?
The IUPAC name of 4-chloro-2-nitro-5-(trifluoromethyl)phenol (CID 66879688) is 4-chloro-2-nitro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 4-chloro-2-nitro-5-(trifluoromethyl)phenol?
The canonical SMILES for 4-chloro-2-nitro-5-(trifluoromethyl)phenol is O=[N+]([O-])c1cc(Cl)c(C(F)(F)F)cc1O.
What is the InChIKey of 4-chloro-2-nitro-5-(trifluoromethyl)phenol?
The InChIKey is XGTINBMIZOAJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3NO3/c8-4-2-5(12(14)15)6(13)1-3(4)7(9,10)11/h1-2,13H.
What are the key properties of 4-chloro-2-nitro-5-(trifluoromethyl)phenol?
4-chloro-2-nitro-5-(trifluoromethyl)phenol has a molecular weight of 241.55 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 66879688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).