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

C10H12F3N3O3 — CID 106750090

IUPAC2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
SMILESCC(CO)N(C)c1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O3/c1-6(5-17)15(2)7-3-9(10(11,12)13)14-4-8(7)16(18)19/h3-4,6,17H,5H2,1-2H3
InChIKeyBRXUMWQBOCDPFH-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.83
Rot. Bonds4

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

2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol (PubChem CID 106750090) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
PubChem CID106750090
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
SMILESCC(CO)N(C)c1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O3/c1-6(5-17)15(2)7-3-9(10(11,12)13)14-4-8(7)16(18)19/h3-4,6,17H,5H2,1-2H3
InChIKeyBRXUMWQBOCDPFH-UHFFFAOYSA-N
XLogP1.83
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
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

3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile
CID 106748656
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate
CID 106750113
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol
CID 106750095
4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 53414275
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 106748995
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
CID 106749647
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
4-N-methyl-4-N-(4-methylpentan-2-yl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747535
N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749372

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol?
The IUPAC name of 2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol (CID 106750090) is 2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol is CC(CO)N(C)c1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol?
The InChIKey is BRXUMWQBOCDPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-6(5-17)15(2)7-3-9(10(11,12)13)14-4-8(7)16(18)19/h3-4,6,17H,5H2,1-2H3.
What are the key properties of 2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol?
2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol has a molecular weight of 279.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 106750090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).