1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium

C22H24F3N2O2+ — CID 122483436

IUPAC1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium
SMILESC[N+]1(CC2=C(c3ccc(F)cc3)c3cc(OC(F)F)ccc3OC2)CCNCC1
InChIInChI=1S/C22H24F3N2O2/c1-27(10-8-26-9-11-27)13-16-14-28-20-7-6-18(29-22(24)25)12-19(20)21(16)15-2-4-17(23)5-3-15/h2-7,12,22,26H,8-11,13-14H2,1H3/q+1
InChIKeyQMWJDWCTYBHIDO-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.67
Rot. Bonds5

About 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium

1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium (PubChem CID 122483436) has the molecular formula C22H24F3N2O2+ and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium
PubChem CID122483436
Molecular FormulaC22H24F3N2O2+
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Name1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium
SMILESC[N+]1(CC2=C(c3ccc(F)cc3)c3cc(OC(F)F)ccc3OC2)CCNCC1
InChIInChI=1S/C22H24F3N2O2/c1-27(10-8-26-9-11-27)13-16-14-28-20-7-6-18(29-22(24)25)12-19(20)21(16)15-2-4-17(23)5-3-15/h2-7,12,22,26H,8-11,13-14H2,1H3/q+1
InChIKeyQMWJDWCTYBHIDO-UHFFFAOYSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium?
The IUPAC name of 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium (CID 122483436) is 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium.
What is the SMILES notation for 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium?
The canonical SMILES for 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium is C[N+]1(CC2=C(c3ccc(F)cc3)c3cc(OC(F)F)ccc3OC2)CCNCC1.
What is the InChIKey of 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium?
The InChIKey is QMWJDWCTYBHIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N2O2/c1-27(10-8-26-9-11-27)13-16-14-28-20-7-6-18(29-22(24)25)12-19(20)21(16)15-2-4-17(23)5-3-15/h2-7,12,22,26H,8-11,13-14H2,1H3/q+1.
What are the key properties of 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium?
1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium has a molecular weight of 405.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-1-methylpiperazin-1-ium is sourced from PubChem (CID 122483436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).