2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde

C11H11FN4O3 — CID 139347553

IUPAC2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde
SMILESO=Cc1ccc(OCC(O)Cn2cnnn2)cc1F
InChIInChI=1S/C11H11FN4O3/c12-11-3-10(2-1-8(11)5-17)19-6-9(18)4-16-7-13-14-15-16/h1-3,5,7,9,18H,4,6H2
InChIKeyINTWHELJQWGJMF-UHFFFAOYSA-N
MW266.23 g/mol
LogP0.06
Rot. Bonds6

About 2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde

2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde (PubChem CID 139347553) has the molecular formula C11H11FN4O3 and a molecular weight of 266.23 g/mol. Its IUPAC name is 2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde
PubChem CID139347553
Molecular FormulaC11H11FN4O3
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde
SMILESO=Cc1ccc(OCC(O)Cn2cnnn2)cc1F
InChIInChI=1S/C11H11FN4O3/c12-11-3-10(2-1-8(11)5-17)19-6-9(18)4-16-7-13-14-15-16/h1-3,5,7,9,18H,4,6H2
InChIKeyINTWHELJQWGJMF-UHFFFAOYSA-N
XLogP0.06
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,4-Difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde
CID 53380808
1-[4-[2-Hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 5298751
2-fluoro-4-[(2R)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde
CID 139347552
methyl 2-fluoro-4-[(2R)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate
CID 139347582
Methyl 2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate
CID 139347583
2-fluoro-4-[(2R)-2-hydroxy-3-(tetrazol-2-yl)propoxy]benzaldehyde
CID 139347631
2-Fluoro-4-[2-hydroxy-3-(tetrazol-2-yl)propoxy]benzaldehyde
CID 139347632
methyl 2-fluoro-4-[(2S)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoate
CID 139347647
2-fluoro-4-[(2R)-2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoic acid
CID 139347656
2-Fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzoic acid
CID 139347657
Benzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate
CID 139364229
4-[2-Fluoro-3-(tetrazol-1-yl)propoxy]benzoic acid
CID 139364238

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde?
The IUPAC name of 2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde (CID 139347553) is 2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde.
What is the SMILES notation for 2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde?
The canonical SMILES for 2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde is O=Cc1ccc(OCC(O)Cn2cnnn2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde?
The InChIKey is INTWHELJQWGJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3/c12-11-3-10(2-1-8(11)5-17)19-6-9(18)4-16-7-13-14-15-16/h1-3,5,7,9,18H,4,6H2.
What are the key properties of 2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde?
2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde has a molecular weight of 266.23 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-hydroxy-3-(tetrazol-1-yl)propoxy]benzaldehyde is sourced from PubChem (CID 139347553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).