3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine

C9H10F3N3O3 — CID 106750124

IUPAC3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine
SMILESNCCCOc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O3/c10-9(11,12)8-4-7(18-3-1-2-13)6(5-14-8)15(16)17/h4-5H,1-3,13H2
InChIKeyKDFPKRNMSWJFFB-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.74
Rot. Bonds5

About 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine

3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine (PubChem CID 106750124) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine.

Molecular Properties

Compound Name3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine
PubChem CID106750124
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine
SMILESNCCCOc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O3/c10-9(11,12)8-4-7(18-3-1-2-13)6(5-14-8)15(16)17/h4-5H,1-3,13H2
InChIKeyKDFPKRNMSWJFFB-UHFFFAOYSA-N
XLogP1.74
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]acetate
CID 126645382
5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine
CID 106750147
4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 53414275
5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
CID 12868380
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]phenol
CID 106750050
5-iodo-4-nitro-2-(trifluoromethyl)pyridine
CID 130782981
N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832565
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine
CID 55065405
5-nitro-4-[(3S)-piperidin-3-yl]oxy-2-(trifluoromethyl)pyridine
CID 106750141
2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)pyridine;6-fluoro-4-(2,2,2-trifluoroethoxy)pyridin-3-amine;palladium
CID 161278647
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106750090

Frequently Asked Questions

What is the IUPAC name of 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine?
The IUPAC name of 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine (CID 106750124) is 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine.
What is the SMILES notation for 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine?
The canonical SMILES for 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine is NCCCOc1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine?
The InChIKey is KDFPKRNMSWJFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c10-9(11,12)8-4-7(18-3-1-2-13)6(5-14-8)15(16)17/h4-5H,1-3,13H2.
What are the key properties of 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine?
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine has a molecular weight of 265.19 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine is sourced from PubChem (CID 106750124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).