4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium

C18H18FN2O2+ — CID 7443652

IUPAC4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
SMILESO=[N+]([O-])c1ccccc1C[NH+]1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17FN2O2/c19-17-7-5-14(6-8-17)15-9-11-20(12-10-15)13-16-3-1-2-4-18(16)21(22)23/h1-9H,10-13H2/p+1
InChIKeyDOQWAEMRIKJVQB-UHFFFAOYSA-O
MW313.35 g/mol
LogP2.61
Rot. Bonds4

About 4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium

4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium (PubChem CID 7443652) has the molecular formula C18H18FN2O2+ and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
PubChem CID7443652
Molecular FormulaC18H18FN2O2+
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
SMILESO=[N+]([O-])c1ccccc1C[NH+]1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17FN2O2/c19-17-7-5-14(6-8-17)15-9-11-20(12-10-15)13-16-3-1-2-4-18(16)21(22)23/h1-9H,10-13H2/p+1
InChIKeyDOQWAEMRIKJVQB-UHFFFAOYSA-O
XLogP2.61
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
CID 7443865
1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7028127
1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium
CID 6935093
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759540
2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole
CID 9495147
(4-fluorophenyl) 3-(2-nitrophenyl)propanoate
CID 156509085
N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 102615632
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium?
The IUPAC name of 4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium (CID 7443652) is 4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium?
The canonical SMILES for 4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium is O=[N+]([O-])c1ccccc1C[NH+]1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium?
The InChIKey is DOQWAEMRIKJVQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17FN2O2/c19-17-7-5-14(6-8-17)15-9-11-20(12-10-15)13-16-3-1-2-4-18(16)21(22)23/h1-9H,10-13H2/p+1.
What are the key properties of 4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium?
4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium has a molecular weight of 313.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[(2-nitrophenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium is sourced from PubChem (CID 7443652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).