2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine

C17H17F2N3O3 — CID 150190375

IUPAC2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine
SMILESCc1cnc(N2CCC(Oc3ccc(F)cc3F)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17F2N3O3/c1-11-8-15(22(23)24)17(20-10-11)21-6-4-13(5-7-21)25-16-3-2-12(18)9-14(16)19/h2-3,8-10,13H,4-7H2,1H3
InChIKeyFNHRKIALYXJIFZ-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.62
Rot. Bonds4

About 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine

2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine (PubChem CID 150190375) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine
PubChem CID150190375
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine
SMILESCc1cnc(N2CCC(Oc3ccc(F)cc3F)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17F2N3O3/c1-11-8-15(22(23)24)17(20-10-11)21-6-4-13(5-7-21)25-16-3-2-12(18)9-14(16)19/h2-3,8-10,13H,4-7H2,1H3
InChIKeyFNHRKIALYXJIFZ-UHFFFAOYSA-N
XLogP3.62
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine?
The IUPAC name of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine (CID 150190375) is 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine.
What is the SMILES notation for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine?
The canonical SMILES for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine is Cc1cnc(N2CCC(Oc3ccc(F)cc3F)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine?
The InChIKey is FNHRKIALYXJIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-11-8-15(22(23)24)17(20-10-11)21-6-4-13(5-7-21)25-16-3-2-12(18)9-14(16)19/h2-3,8-10,13H,4-7H2,1H3.
What are the key properties of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine?
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine has a molecular weight of 349.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-nitropyridine is sourced from PubChem (CID 150190375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).