1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol

C12H13F3N2O3 — CID 2888486

IUPAC1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol
SMILESO=[N+]([O-])c1ccc(N2CCCC(O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)10-6-8(17(19)20)3-4-11(10)16-5-1-2-9(18)7-16/h3-4,6,9,18H,1-2,5,7H2
InChIKeyFLUTWJLCAAXTQJ-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.57
Rot. Bonds2

About 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol

1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol (PubChem CID 2888486) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol
PubChem CID2888486
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol
SMILESO=[N+]([O-])c1ccc(N2CCCC(O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)10-6-8(17(19)20)3-4-11(10)16-5-1-2-9(18)7-16/h3-4,6,9,18H,1-2,5,7H2
InChIKeyFLUTWJLCAAXTQJ-UHFFFAOYSA-N
XLogP2.57
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol 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 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol?
The IUPAC name of 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol (CID 2888486) is 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol.
What is the SMILES notation for 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol?
The canonical SMILES for 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol is O=[N+]([O-])c1ccc(N2CCCC(O)C2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol?
The InChIKey is FLUTWJLCAAXTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)10-6-8(17(19)20)3-4-11(10)16-5-1-2-9(18)7-16/h3-4,6,9,18H,1-2,5,7H2.
What are the key properties of 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol?
1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol has a molecular weight of 290.24 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-ol is sourced from PubChem (CID 2888486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).