4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium

C19H18FN2O4+ — CID 7443865

IUPAC4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
SMILESO=[N+]([O-])c1cc2c(cc1C[NH+]1CC=C(c3ccc(F)cc3)CC1)OCO2
InChIInChI=1S/C19H17FN2O4/c20-16-3-1-13(2-4-16)14-5-7-21(8-6-14)11-15-9-18-19(26-12-25-18)10-17(15)22(23)24/h1-5,9-10H,6-8,11-12H2/p+1
InChIKeyDBDIRBJGUQJDQF-UHFFFAOYSA-O
MW357.36 g/mol
LogP2.33
Rot. Bonds4

About 4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium

4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium (PubChem CID 7443865) has the molecular formula C19H18FN2O4+ and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
PubChem CID7443865
Molecular FormulaC19H18FN2O4+
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
SMILESO=[N+]([O-])c1cc2c(cc1C[NH+]1CC=C(c3ccc(F)cc3)CC1)OCO2
InChIInChI=1S/C19H17FN2O4/c20-16-3-1-13(2-4-16)14-5-7-21(8-6-14)11-15-9-18-19(26-12-25-18)10-17(15)22(23)24/h1-5,9-10H,6-8,11-12H2/p+1
InChIKeyDBDIRBJGUQJDQF-UHFFFAOYSA-O
XLogP2.33
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
CID 7443652
1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium
CID 7439806
1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
CID 6962469
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid
CID 11958704
(4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 95380317
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone
CID 8754184
N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
CID 43443589
5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole
CID 68613175
(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171313772
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium?
The IUPAC name of 4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium (CID 7443865) is 4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium?
The canonical SMILES for 4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium is O=[N+]([O-])c1cc2c(cc1C[NH+]1CC=C(c3ccc(F)cc3)CC1)OCO2.
What is the InChIKey of 4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium?
The InChIKey is DBDIRBJGUQJDQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17FN2O4/c20-16-3-1-13(2-4-16)14-5-7-21(8-6-14)11-15-9-18-19(26-12-25-18)10-17(15)22(23)24/h1-5,9-10H,6-8,11-12H2/p+1.
What are the key properties of 4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium?
4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium has a molecular weight of 357.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium is sourced from PubChem (CID 7443865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).