2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol

C9H10F3N3O3 — CID 18509923

IUPAC2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
SMILESCC(CO)Nc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O3/c1-5(4-16)14-8-7(15(17)18)2-6(3-13-8)9(10,11)12/h2-3,5,16H,4H2,1H3,(H,13,14)
InChIKeyUUUPPCKSQSHECA-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.80
Rot. Bonds4

About 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol

2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol (PubChem CID 18509923) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
PubChem CID18509923
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
SMILESCC(CO)Nc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O3/c1-5(4-16)14-8-7(15(17)18)2-6(3-13-8)9(10,11)12/h2-3,5,16H,4H2,1H3,(H,13,14)
InChIKeyUUUPPCKSQSHECA-UHFFFAOYSA-N
XLogP1.80
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.80
H-Bond Donors ≤ 52
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-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol (CID 18509923) is 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol is CC(CO)Nc1ncc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
The InChIKey is UUUPPCKSQSHECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-5(4-16)14-8-7(15(17)18)2-6(3-13-8)9(10,11)12/h2-3,5,16H,4H2,1H3,(H,13,14).
What are the key properties of 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol has a molecular weight of 265.19 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 18509923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).