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

C10H12F3N3O3 — CID 106749637

IUPAC1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
SMILESCCC(O)CNc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O3/c1-2-6(17)4-14-7-3-9(10(11,12)13)15-5-8(7)16(18)19/h3,5-6,17H,2,4H2,1H3,(H,14,15)
InChIKeyAPOQPLUCUQFKOR-UHFFFAOYSA-N
MW279.22 g/mol
LogP2.19
Rot. Bonds5

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

1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol (PubChem CID 106749637) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol.

Molecular Properties

Compound Name1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
PubChem CID106749637
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
SMILESCCC(O)CNc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O3/c1-2-6(17)4-14-7-3-9(10(11,12)13)15-5-8(7)16(18)19/h3,5-6,17H,2,4H2,1H3,(H,14,15)
InChIKeyAPOQPLUCUQFKOR-UHFFFAOYSA-N
XLogP2.19
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 52.19
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'}

Analyze 1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106832593
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
CID 106749647
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749635
5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
CID 106748628
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 106748995
N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106231519
N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832565
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604

Frequently Asked Questions

What is the IUPAC name of 1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol?
The IUPAC name of 1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol (CID 106749637) is 1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol.
What is the SMILES notation for 1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol?
The canonical SMILES for 1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol is CCC(O)CNc1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol?
The InChIKey is APOQPLUCUQFKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-2-6(17)4-14-7-3-9(10(11,12)13)15-5-8(7)16(18)19/h3,5-6,17H,2,4H2,1H3,(H,14,15).
What are the key properties of 1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol?
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol has a molecular weight of 279.22 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol is sourced from PubChem (CID 106749637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).