2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol

C9H10F3N3O3 — CID 106748977

IUPAC2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
SMILESCC(CO)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O3/c1-5(4-16)14-6-2-8(9(10,11)12)13-3-7(6)15(17)18/h2-3,5,16H,4H2,1H3,(H,13,14)
InChIKeyUXXFMSFRYUMRBV-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.80
Rot. Bonds4

About 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol

2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol (PubChem CID 106748977) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
PubChem CID106748977
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
SMILESCC(CO)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O3/c1-5(4-16)14-6-2-8(9(10,11)12)13-3-7(6)15(17)18/h2-3,5,16H,4H2,1H3,(H,13,14)
InChIKeyUXXFMSFRYUMRBV-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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Related Compounds

2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749372
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 106748995
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
CID 106749647
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
CID 106748979
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106750090
N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106231519
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106749682
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749635
1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106832593

Frequently Asked Questions

What is the IUPAC name of 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol?
The IUPAC name of 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol (CID 106748977) is 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol is CC(CO)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol?
The InChIKey is UXXFMSFRYUMRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-5(4-16)14-6-2-8(9(10,11)12)13-3-7(6)15(17)18/h2-3,5,16H,4H2,1H3,(H,13,14).
What are the key properties of 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol?
2-[[5-nitro-2-(trifluoromethyl)-4-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-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 106748977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).