6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine

C15H20F2N4O3 — CID 139461628

IUPAC6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(N3CCN(CC(F)F)CC3)nc2O1
InChIInChI=1S/C15H20F2N4O3/c1-15(2)8-10-7-11(21(22)23)13(18-14(10)24-15)20-5-3-19(4-6-20)9-12(16)17/h7,12H,3-6,8-9H2,1-2H3
InChIKeyNAPQPHXLYNZGNG-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.09
Rot. Bonds4

About 6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine

6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine (PubChem CID 139461628) has the molecular formula C15H20F2N4O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine.

Molecular Properties

Compound Name6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine
PubChem CID139461628
Molecular FormulaC15H20F2N4O3
Molecular Weight342.35 g/mol
Exact Mass342.15
IUPAC Name6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(N3CCN(CC(F)F)CC3)nc2O1
InChIInChI=1S/C15H20F2N4O3/c1-15(2)8-10-7-11(21(22)23)13(18-14(10)24-15)20-5-3-19(4-6-20)9-12(16)17/h7,12H,3-6,8-9H2,1-2H3
InChIKeyNAPQPHXLYNZGNG-UHFFFAOYSA-N
XLogP2.09
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine?
The IUPAC name of 6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine (CID 139461628) is 6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine.
What is the SMILES notation for 6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine?
The canonical SMILES for 6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine is CC1(C)Cc2cc([N+](=O)[O-])c(N3CCN(CC(F)F)CC3)nc2O1.
What is the InChIKey of 6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine?
The InChIKey is NAPQPHXLYNZGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O3/c1-15(2)8-10-7-11(21(22)23)13(18-14(10)24-15)20-5-3-19(4-6-20)9-12(16)17/h7,12H,3-6,8-9H2,1-2H3.
What are the key properties of 6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine?
6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine has a molecular weight of 342.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine is sourced from PubChem (CID 139461628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).