4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol

C13H8ClF3N2O3 — CID 54399222

IUPAC4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cc(Cl)ccc1O
InChIInChI=1S/C13H8ClF3N2O3/c14-8-2-4-12(20)10(6-8)18-9-3-1-7(13(15,16)17)5-11(9)19(21)22/h1-6,18,20H
InChIKeyVMFCFNLFXSQHEO-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.72
Rot. Bonds3

About 4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol

4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol (PubChem CID 54399222) has the molecular formula C13H8ClF3N2O3 and a molecular weight of 332.67 g/mol. Its IUPAC name is 4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol.

Molecular Properties

Compound Name4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol
PubChem CID54399222
Molecular FormulaC13H8ClF3N2O3
Molecular Weight332.67 g/mol
Exact Mass332.02
IUPAC Name4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cc(Cl)ccc1O
InChIInChI=1S/C13H8ClF3N2O3/c14-8-2-4-12(20)10(6-8)18-9-3-1-7(13(15,16)17)5-11(9)19(21)22/h1-6,18,20H
InChIKeyVMFCFNLFXSQHEO-UHFFFAOYSA-N
XLogP4.72
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol?
The IUPAC name of 4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol (CID 54399222) is 4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol.
What is the SMILES notation for 4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol?
The canonical SMILES for 4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol?
The InChIKey is VMFCFNLFXSQHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O3/c14-8-2-4-12(20)10(6-8)18-9-3-1-7(13(15,16)17)5-11(9)19(21)22/h1-6,18,20H.
What are the key properties of 4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol?
4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol has a molecular weight of 332.67 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol is sourced from PubChem (CID 54399222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).