3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde

C16H13FN4O2 — CID 46479570

IUPAC3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1nnc(-c2cccc(F)c2)n1
InChIInChI=1S/C16H13FN4O2/c1-23-15-6-5-11(10-22)7-13(15)9-21-19-16(18-20-21)12-3-2-4-14(17)8-12/h2-8,10H,9H2,1H3
InChIKeyGOBQNEDGLXUIGD-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.35
Rot. Bonds5

About 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde

3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde (PubChem CID 46479570) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde
PubChem CID46479570
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1nnc(-c2cccc(F)c2)n1
InChIInChI=1S/C16H13FN4O2/c1-23-15-6-5-11(10-22)7-13(15)9-21-19-16(18-20-21)12-3-2-4-14(17)8-12/h2-8,10H,9H2,1H3
InChIKeyGOBQNEDGLXUIGD-UHFFFAOYSA-N
XLogP2.35
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole
CID 55499439
3-[(3-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 3503454
2-[(2-methoxy-5-methylphenyl)methyl]-5-(4-methylphenyl)tetrazole
CID 7630474
2-[(4,5-dimethoxy-2-methylphenyl)methyl]-5-phenyltetrazole
CID 7278075
5-(3-fluorophenyl)-2-[2-(4-methoxyphenoxy)ethyl]tetrazole
CID 9397244
4-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]pyridine
CID 47037035
N-(2,4-dimethoxyphenyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 7490967
2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 30823221
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 708263
5-(3,4-dimethoxyphenyl)-2-[(2-phenoxyphenyl)methyl]tetrazole
CID 7467433
1-(3-fluorophenyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]ethanone
CID 8676792

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde (CID 46479570) is 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1Cn1nnc(-c2cccc(F)c2)n1.
What is the InChIKey of 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde?
The InChIKey is GOBQNEDGLXUIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c1-23-15-6-5-11(10-22)7-13(15)9-21-19-16(18-20-21)12-3-2-4-14(17)8-12/h2-8,10H,9H2,1H3.
What are the key properties of 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde?
3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde has a molecular weight of 312.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 46479570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).