2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol

C14H12ClF3N4O3 — CID 155666860

IUPAC2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol
SMILESO=[N+]([O-])c1ccc(Cl)nc1N(CCO)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H12ClF3N4O3/c15-12-4-2-10(22(24)25)13(20-12)21(5-6-23)8-9-1-3-11(19-7-9)14(16,17)18/h1-4,7,23H,5-6,8H2
InChIKeyIPHHQSRIFMIAMW-UHFFFAOYSA-N
MW376.72 g/mol
LogP3.06
Rot. Bonds6

About 2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol

2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol (PubChem CID 155666860) has the molecular formula C14H12ClF3N4O3 and a molecular weight of 376.72 g/mol. Its IUPAC name is 2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol
PubChem CID155666860
Molecular FormulaC14H12ClF3N4O3
Molecular Weight376.72 g/mol
Exact Mass376.06
IUPAC Name2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol
SMILESO=[N+]([O-])c1ccc(Cl)nc1N(CCO)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H12ClF3N4O3/c15-12-4-2-10(22(24)25)13(20-12)21(5-6-23)8-9-1-3-11(19-7-9)14(16,17)18/h1-4,7,23H,5-6,8H2
InChIKeyIPHHQSRIFMIAMW-UHFFFAOYSA-N
XLogP3.06
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol
CID 155666830
2-[(6-chloro-3-pyridinyl)methyl-(6-methoxy-4-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 155666825
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol
CID 106750095
2-[benzyl-(3-nitro-2-pyridinyl)amino]ethanol
CID 28848522
2-[(6-amino-3-nitro-2-pyridinyl)-ethylamino]ethanol
CID 80790273
2-[(6-hydrazinyl-3-nitro-2-pyridinyl)-(2-hydroxyethyl)amino]ethanol
CID 80898902
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 61233656
6-chloro-3-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 43152615
carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid
CID 87550888
2-[(6-chloro-3-nitro-2-pyridinyl)-ethylamino]acetamide
CID 103103661
2-[butyl-(6-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 81136682
2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol
CID 155666866

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol?
The IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol (CID 155666860) is 2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol.
What is the SMILES notation for 2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol?
The canonical SMILES for 2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol is O=[N+]([O-])c1ccc(Cl)nc1N(CCO)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol?
The InChIKey is IPHHQSRIFMIAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O3/c15-12-4-2-10(22(24)25)13(20-12)21(5-6-23)8-9-1-3-11(19-7-9)14(16,17)18/h1-4,7,23H,5-6,8H2.
What are the key properties of 2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol?
2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol has a molecular weight of 376.72 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol is sourced from PubChem (CID 155666860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).