3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal

C13H13FN4O — CID 88638922

IUPAC3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal
SMILESCC(C)n1nnnc1C(C=O)=Cc1ccc(F)cc1
InChIInChI=1S/C13H13FN4O/c1-9(2)18-13(15-16-17-18)11(8-19)7-10-3-5-12(14)6-4-10/h3-9H,1-2H3
InChIKeyPWQREHRVWAVZDG-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.13
Rot. Bonds4

About 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal

3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal (PubChem CID 88638922) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal
PubChem CID88638922
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal
SMILESCC(C)n1nnnc1C(C=O)=Cc1ccc(F)cc1
InChIInChI=1S/C13H13FN4O/c1-9(2)18-13(15-16-17-18)11(8-19)7-10-3-5-12(14)6-4-10/h3-9H,1-2H3
InChIKeyPWQREHRVWAVZDG-UHFFFAOYSA-N
XLogP2.13
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal?
The IUPAC name of 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal (CID 88638922) is 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal?
The canonical SMILES for 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal is CC(C)n1nnnc1C(C=O)=Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal?
The InChIKey is PWQREHRVWAVZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O/c1-9(2)18-13(15-16-17-18)11(8-19)7-10-3-5-12(14)6-4-10/h3-9H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal?
3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal has a molecular weight of 260.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enal is sourced from PubChem (CID 88638922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).