2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol

C15H12F3N3O5 — CID 5213873

IUPAC2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCC(O)c1ccccc1
InChIInChI=1S/C15H12F3N3O5/c16-15(17,18)10-6-11(20(23)24)14(12(7-10)21(25)26)19-8-13(22)9-4-2-1-3-5-9/h1-7,13,19,22H,8H2
InChIKeyJRTAWJSGCYJJKI-UHFFFAOYSA-N
MW371.27 g/mol
LogP3.67
Rot. Bonds6

About 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol

2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol (PubChem CID 5213873) has the molecular formula C15H12F3N3O5 and a molecular weight of 371.27 g/mol. Its IUPAC name is 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol.

Molecular Properties

Compound Name2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol
PubChem CID5213873
Molecular FormulaC15H12F3N3O5
Molecular Weight371.27 g/mol
Exact Mass371.07
IUPAC Name2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCC(O)c1ccccc1
InChIInChI=1S/C15H12F3N3O5/c16-15(17,18)10-6-11(20(23)24)14(12(7-10)21(25)26)19-8-13(22)9-4-2-1-3-5-9/h1-7,13,19,22H,8H2
InChIKeyJRTAWJSGCYJJKI-UHFFFAOYSA-N
XLogP3.67
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol?
The IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol (CID 5213873) is 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol.
What is the SMILES notation for 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol?
The canonical SMILES for 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCC(O)c1ccccc1.
What is the InChIKey of 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol?
The InChIKey is JRTAWJSGCYJJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O5/c16-15(17,18)10-6-11(20(23)24)14(12(7-10)21(25)26)19-8-13(22)9-4-2-1-3-5-9/h1-7,13,19,22H,8H2.
What are the key properties of 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol?
2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol has a molecular weight of 371.27 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-phenylethanol is sourced from PubChem (CID 5213873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).