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

C11H14F3N3O4 — CID 106832593

IUPAC1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
SMILESCOCC(O)CCNc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H14F3N3O4/c1-21-6-7(18)2-3-15-8-4-10(11(12,13)14)16-5-9(8)17(19)20/h4-5,7,18H,2-3,6H2,1H3,(H,15,16)
InChIKeyAFIWCRVNOOVDGN-UHFFFAOYSA-N
MW309.24 g/mol
LogP1.82
Rot. Bonds7

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

1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol (PubChem CID 106832593) has the molecular formula C11H14F3N3O4 and a molecular weight of 309.24 g/mol. Its IUPAC name is 1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol.

Molecular Properties

Compound Name1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
PubChem CID106832593
Molecular FormulaC11H14F3N3O4
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Name1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
SMILESCOCC(O)CCNc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H14F3N3O4/c1-21-6-7(18)2-3-15-8-4-10(11(12,13)14)16-5-9(8)17(19)20/h4-5,7,18H,2-3,6H2,1H3,(H,15,16)
InChIKeyAFIWCRVNOOVDGN-UHFFFAOYSA-N
XLogP1.82
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832565
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749635
2-[2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]ethoxy]acetic acid
CID 106748637
4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol
CID 106248139
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
CID 106748628
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
CID 106748979
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832599

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol?
The IUPAC name of 1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol (CID 106832593) is 1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol.
What is the SMILES notation for 1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol?
The canonical SMILES for 1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol is COCC(O)CCNc1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol?
The InChIKey is AFIWCRVNOOVDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4/c1-21-6-7(18)2-3-15-8-4-10(11(12,13)14)16-5-9(8)17(19)20/h4-5,7,18H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol?
1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol has a molecular weight of 309.24 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol is sourced from PubChem (CID 106832593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).