2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol

C11H12F3N3O3 — CID 106750095

IUPAC2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)c1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O3/c1-2-3-16(4-5-18)8-6-10(11(12,13)14)15-7-9(8)17(19)20/h2,6-7,18H,1,3-5H2
InChIKeyCMMVILQGXFQTHE-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.99
Rot. Bonds6

About 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol

2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol (PubChem CID 106750095) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol.

Molecular Properties

Compound Name2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol
PubChem CID106750095
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)c1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O3/c1-2-3-16(4-5-18)8-6-10(11(12,13)14)15-7-9(8)17(19)20/h2,6-7,18H,1,3-5H2
InChIKeyCMMVILQGXFQTHE-UHFFFAOYSA-N
XLogP1.99
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol 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

2-(4-fluoro-2-nitro-N-prop-2-enylanilino)ethanol
CID 71995986
2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106750090
2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol
CID 115658395
methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate
CID 106750113
2-[prop-2-enyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]ethanol
CID 115875659
[4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol
CID 59395155
2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol
CID 155666860
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 53414275
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
CID 106749647
3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile
CID 106748656

Frequently Asked Questions

What is the IUPAC name of 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol?
The IUPAC name of 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol (CID 106750095) is 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol.
What is the SMILES notation for 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol?
The canonical SMILES for 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol is C=CCN(CCO)c1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol?
The InChIKey is CMMVILQGXFQTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-2-3-16(4-5-18)8-6-10(11(12,13)14)15-7-9(8)17(19)20/h2,6-7,18H,1,3-5H2.
What are the key properties of 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol?
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol has a molecular weight of 291.23 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol is sourced from PubChem (CID 106750095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).