2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol

C13H16F3N3O3 — CID 2775795

IUPAC2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCO)CC1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)10-1-2-11(12(9-10)19(21)22)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8H2
InChIKeyCSQYNPKWTDSSNB-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol

2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol (PubChem CID 2775795) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
PubChem CID2775795
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCO)CC1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)10-1-2-11(12(9-10)19(21)22)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8H2
InChIKeyCSQYNPKWTDSSNB-UHFFFAOYSA-N
XLogP1.73
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol (CID 2775795) is 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
The InChIKey is CSQYNPKWTDSSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c14-13(15,16)10-1-2-11(12(9-10)19(21)22)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8H2.
What are the key properties of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol has a molecular weight of 319.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 2775795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).