2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde

C4H3F3N4O — CID 59453360

IUPAC2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde
SMILESO=CCn1nnnc1C(F)(F)F
InChIInChI=1S/C4H3F3N4O/c5-4(6,7)3-8-9-10-11(3)1-2-12/h2H,1H2
InChIKeyFLDMDFIIQDFDHR-UHFFFAOYSA-N
MW180.09 g/mol
LogP-0.11
Rot. Bonds2

About 2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde

2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde (PubChem CID 59453360) has the molecular formula C4H3F3N4O and a molecular weight of 180.09 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde
PubChem CID59453360
Molecular FormulaC4H3F3N4O
Molecular Weight180.09 g/mol
Exact Mass180.03
IUPAC Name2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde
SMILESO=CCn1nnnc1C(F)(F)F
InChIInChI=1S/C4H3F3N4O/c5-4(6,7)3-8-9-10-11(3)1-2-12/h2H,1H2
InChIKeyFLDMDFIIQDFDHR-UHFFFAOYSA-N
XLogP-0.11
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.09
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde?
The IUPAC name of 2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde (CID 59453360) is 2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde is O=CCn1nnnc1C(F)(F)F.
What is the InChIKey of 2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde?
The InChIKey is FLDMDFIIQDFDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N4O/c5-4(6,7)3-8-9-10-11(3)1-2-12/h2H,1H2.
What are the key properties of 2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde?
2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde has a molecular weight of 180.09 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)tetrazol-1-yl]acetaldehyde is sourced from PubChem (CID 59453360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).