2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol

C12H9F3N4O3 — CID 68738664

IUPAC2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol
SMILESO=[N+]([O-])c1cc(F)c(F)nc1NC(CO)c1ccc(F)cn1
InChIInChI=1S/C12H9F3N4O3/c13-6-1-2-8(16-4-6)9(5-20)17-12-10(19(21)22)3-7(14)11(15)18-12/h1-4,9,20H,5H2,(H,17,18)
InChIKeyMQYYZFXXCMNSOK-UHFFFAOYSA-N
MW314.22 g/mol
LogP1.95
Rot. Bonds5

About 2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol

2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol (PubChem CID 68738664) has the molecular formula C12H9F3N4O3 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol.

Molecular Properties

Compound Name2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol
PubChem CID68738664
Molecular FormulaC12H9F3N4O3
Molecular Weight314.22 g/mol
Exact Mass314.06
IUPAC Name2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol
SMILESO=[N+]([O-])c1cc(F)c(F)nc1NC(CO)c1ccc(F)cn1
InChIInChI=1S/C12H9F3N4O3/c13-6-1-2-8(16-4-6)9(5-20)17-12-10(19(21)22)3-7(14)11(15)18-12/h1-4,9,20H,5H2,(H,17,18)
InChIKeyMQYYZFXXCMNSOK-UHFFFAOYSA-N
XLogP1.95
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol?
The IUPAC name of 2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol (CID 68738664) is 2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol.
What is the SMILES notation for 2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol?
The canonical SMILES for 2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol is O=[N+]([O-])c1cc(F)c(F)nc1NC(CO)c1ccc(F)cn1.
What is the InChIKey of 2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol?
The InChIKey is MQYYZFXXCMNSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O3/c13-6-1-2-8(16-4-6)9(5-20)17-12-10(19(21)22)3-7(14)11(15)18-12/h1-4,9,20H,5H2,(H,17,18).
What are the key properties of 2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol?
2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol has a molecular weight of 314.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(5-fluoro-2-pyridinyl)ethanol is sourced from PubChem (CID 68738664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).