2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol

C13H11ClFN3O3 — CID 87407550

IUPAC2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(Cl)nc1NC(CO)c1ccc(F)cc1
InChIInChI=1S/C13H11ClFN3O3/c14-12-6-5-11(18(20)21)13(17-12)16-10(7-19)8-1-3-9(15)4-2-8/h1-6,10,19H,7H2,(H,16,17)
InChIKeyHFWXBMFTTWOWQH-UHFFFAOYSA-N
MW311.70 g/mol
LogP2.93
Rot. Bonds5

About 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol

2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol (PubChem CID 87407550) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
PubChem CID87407550
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(Cl)nc1NC(CO)c1ccc(F)cc1
InChIInChI=1S/C13H11ClFN3O3/c14-12-6-5-11(18(20)21)13(17-12)16-10(7-19)8-1-3-9(15)4-2-8/h1-6,10,19H,7H2,(H,16,17)
InChIKeyHFWXBMFTTWOWQH-UHFFFAOYSA-N
XLogP2.93
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 52.93
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-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol (CID 87407550) is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol is O=[N+]([O-])c1ccc(Cl)nc1NC(CO)c1ccc(F)cc1.
What is the InChIKey of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol?
The InChIKey is HFWXBMFTTWOWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c14-12-6-5-11(18(20)21)13(17-12)16-10(7-19)8-1-3-9(15)4-2-8/h1-6,10,19H,7H2,(H,16,17).
What are the key properties of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol?
2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol has a molecular weight of 311.70 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 87407550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).