3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol

C11H14F3N3O3 — CID 106749647

IUPAC3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
SMILESCCC(CCO)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H14F3N3O3/c1-2-7(3-4-18)16-8-5-10(11(12,13)14)15-6-9(8)17(19)20/h5-7,18H,2-4H2,1H3,(H,15,16)
InChIKeyBRABZBDCCBYFFV-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.58
Rot. Bonds6

About 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol

3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol (PubChem CID 106749647) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol.

Molecular Properties

Compound Name3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
PubChem CID106749647
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
SMILESCCC(CCO)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H14F3N3O3/c1-2-7(3-4-18)16-8-5-10(11(12,13)14)15-6-9(8)17(19)20/h5-7,18H,2-4H2,1H3,(H,15,16)
InChIKeyBRABZBDCCBYFFV-UHFFFAOYSA-N
XLogP2.58
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.58
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
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
CID 106748077
N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106231519
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
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
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
CID 106748979
3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol
CID 115671787
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
3-[(5-chloro-3-nitro-2-pyridinyl)amino]pentan-1-ol
CID 115747035
1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106832593

Frequently Asked Questions

What is the IUPAC name of 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol?
The IUPAC name of 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol (CID 106749647) is 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol.
What is the SMILES notation for 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol?
The canonical SMILES for 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol is CCC(CCO)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol?
The InChIKey is BRABZBDCCBYFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-2-7(3-4-18)16-8-5-10(11(12,13)14)15-6-9(8)17(19)20/h5-7,18H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol?
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol has a molecular weight of 293.25 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol is sourced from PubChem (CID 106749647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).