1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine

C14H16FN5O3 — CID 133455633

IUPAC1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine
SMILESCOc1cc(F)c([N+](=O)[O-])c(N2CCC(n3ccnn3)CC2)c1
InChIInChI=1S/C14H16FN5O3/c1-23-11-8-12(15)14(20(21)22)13(9-11)18-5-2-10(3-6-18)19-7-4-16-17-19/h4,7-10H,2-3,5-6H2,1H3
InChIKeyAJDZWAUVRNKZRU-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.18
Rot. Bonds4

About 1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine

1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine (PubChem CID 133455633) has the molecular formula C14H16FN5O3 and a molecular weight of 321.31 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine
PubChem CID133455633
Molecular FormulaC14H16FN5O3
Molecular Weight321.31 g/mol
Exact Mass321.12
IUPAC Name1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine
SMILESCOc1cc(F)c([N+](=O)[O-])c(N2CCC(n3ccnn3)CC2)c1
InChIInChI=1S/C14H16FN5O3/c1-23-11-8-12(15)14(20(21)22)13(9-11)18-5-2-10(3-6-18)19-7-4-16-17-19/h4,7-10H,2-3,5-6H2,1H3
InChIKeyAJDZWAUVRNKZRU-UHFFFAOYSA-N
XLogP2.18
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-(3,5-dimethoxyphenyl)-1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133337409
1-(4-fluoro-2-nitrophenyl)-4-(triazol-1-yl)piperidine
CID 75398503
2-[1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylacetamide
CID 133341450
5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 133341228
1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine
CID 133455677
1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133341208
6-nitro-7-[4-(triazol-1-yl)piperidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 133455662
1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133343808
1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133336149
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
1-(3,5-difluoro-2-nitrophenyl)pyrrolidin-3-ol
CID 113325746
1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile
CID 133426465

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine?
The IUPAC name of 1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine (CID 133455633) is 1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine.
What is the SMILES notation for 1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine?
The canonical SMILES for 1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine is COc1cc(F)c([N+](=O)[O-])c(N2CCC(n3ccnn3)CC2)c1.
What is the InChIKey of 1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine?
The InChIKey is AJDZWAUVRNKZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O3/c1-23-11-8-12(15)14(20(21)22)13(9-11)18-5-2-10(3-6-18)19-7-4-16-17-19/h4,7-10H,2-3,5-6H2,1H3.
What are the key properties of 1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine?
1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine has a molecular weight of 321.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine is sourced from PubChem (CID 133455633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).