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

C13H10F3N3O3 — CID 67456178

IUPAC(2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1cc(F)c(F)nc1N[C@H](CO)c1ccc(F)cc1
InChIInChI=1S/C13H10F3N3O3/c14-8-3-1-7(2-4-8)10(6-20)17-13-11(19(21)22)5-9(15)12(16)18-13/h1-5,10,20H,6H2,(H,17,18)/t10-/m1/s1
InChIKeyVJGBIGUKRYXPMX-SNVBAGLBSA-N
MW313.24 g/mol
LogP2.55
Rot. Bonds5

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

(2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol (PubChem CID 67456178) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is (2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
PubChem CID67456178
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name(2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1cc(F)c(F)nc1N[C@H](CO)c1ccc(F)cc1
InChIInChI=1S/C13H10F3N3O3/c14-8-3-1-7(2-4-8)10(6-20)17-13-11(19(21)22)5-9(15)12(16)18-13/h1-5,10,20H,6H2,(H,17,18)/t10-/m1/s1
InChIKeyVJGBIGUKRYXPMX-SNVBAGLBSA-N
XLogP2.55
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.55
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 (2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol?
The IUPAC name of (2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol (CID 67456178) is (2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol.
What is the SMILES notation for (2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol?
The canonical SMILES for (2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol is O=[N+]([O-])c1cc(F)c(F)nc1N[C@H](CO)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol?
The InChIKey is VJGBIGUKRYXPMX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c14-8-3-1-7(2-4-8)10(6-20)17-13-11(19(21)22)5-9(15)12(16)18-13/h1-5,10,20H,6H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol?
(2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol has a molecular weight of 313.24 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 67456178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).