2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol

C13H10Cl2FN3O3 — CID 87407160

IUPAC2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1cc(Cl)c(NC(CO)c2ccc(F)cc2)nc1Cl
InChIInChI=1S/C13H10Cl2FN3O3/c14-9-5-11(19(21)22)12(15)18-13(9)17-10(6-20)7-1-3-8(16)4-2-7/h1-5,10,20H,6H2,(H,17,18)
InChIKeyGWQGFVBHJRQRQC-UHFFFAOYSA-N
MW346.15 g/mol
LogP3.58
Rot. Bonds5

About 2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol

2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol (PubChem CID 87407160) has the molecular formula C13H10Cl2FN3O3 and a molecular weight of 346.15 g/mol. Its IUPAC name is 2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
PubChem CID87407160
Molecular FormulaC13H10Cl2FN3O3
Molecular Weight346.15 g/mol
Exact Mass345.01
IUPAC Name2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1cc(Cl)c(NC(CO)c2ccc(F)cc2)nc1Cl
InChIInChI=1S/C13H10Cl2FN3O3/c14-9-5-11(19(21)22)12(15)18-13(9)17-10(6-20)7-1-3-8(16)4-2-7/h1-5,10,20H,6H2,(H,17,18)
InChIKeyGWQGFVBHJRQRQC-UHFFFAOYSA-N
XLogP3.58
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol (CID 87407160) is 2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol is O=[N+]([O-])c1cc(Cl)c(NC(CO)c2ccc(F)cc2)nc1Cl.
What is the InChIKey of 2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol?
The InChIKey is GWQGFVBHJRQRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FN3O3/c14-9-5-11(19(21)22)12(15)18-13(9)17-10(6-20)7-1-3-8(16)4-2-7/h1-5,10,20H,6H2,(H,17,18).
What are the key properties of 2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol?
2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol has a molecular weight of 346.15 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 87407160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).