2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde

C12H9F3N4O3 — CID 150473714

IUPAC2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde
SMILESCOc1ccc(-n2nnnc2C(=O)CC(F)(F)F)cc1C=O
InChIInChI=1S/C12H9F3N4O3/c1-22-10-3-2-8(4-7(10)6-20)19-11(16-17-18-19)9(21)5-12(13,14)15/h2-4,6H,5H2,1H3
InChIKeyHSITULDCJSTIKW-UHFFFAOYSA-N
MW314.22 g/mol
LogP1.62
Rot. Bonds5

About 2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde

2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde (PubChem CID 150473714) has the molecular formula C12H9F3N4O3 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde
PubChem CID150473714
Molecular FormulaC12H9F3N4O3
Molecular Weight314.22 g/mol
Exact Mass314.06
IUPAC Name2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde
SMILESCOc1ccc(-n2nnnc2C(=O)CC(F)(F)F)cc1C=O
InChIInChI=1S/C12H9F3N4O3/c1-22-10-3-2-8(4-7(10)6-20)19-11(16-17-18-19)9(21)5-12(13,14)15/h2-4,6H,5H2,1H3
InChIKeyHSITULDCJSTIKW-UHFFFAOYSA-N
XLogP1.62
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate
CID 18464579
1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole
CID 10947253
3-formyl-4-methoxybenzamide
CID 23141386
5-(1-ethyltetrazol-5-yl)-2-methoxybenzaldehyde
CID 22106604
2-hydroxy-5-(5-methyltetrazol-1-yl)benzaldehyde
CID 21197257
2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol
CID 160565992
2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile
CID 85196378
4-(5-ethyltetrazol-1-yl)-2-methoxybenzoic acid
CID 107209131
5-[2-(3,4-dimethoxyphenyl)-1-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]-1-(4-methoxyphenyl)tetrazole
CID 2946268
5-[bis(3-formyl-4-methoxyphenyl)-hydroxymethyl]-2-methoxybenzaldehyde
CID 71479368
2-methoxy-5-[tris(3-formyl-4-methoxyphenyl)methyl]benzaldehyde
CID 56838314
2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070392

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde?
The IUPAC name of 2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde (CID 150473714) is 2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde.
What is the SMILES notation for 2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde?
The canonical SMILES for 2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde is COc1ccc(-n2nnnc2C(=O)CC(F)(F)F)cc1C=O.
What is the InChIKey of 2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde?
The InChIKey is HSITULDCJSTIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O3/c1-22-10-3-2-8(4-7(10)6-20)19-11(16-17-18-19)9(21)5-12(13,14)15/h2-4,6H,5H2,1H3.
What are the key properties of 2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde?
2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde has a molecular weight of 314.22 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde is sourced from PubChem (CID 150473714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).