1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione

C13H13FN4O2 — CID 165014597

IUPAC1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione
SMILESCc1nnn(CC(=O)CC(=O)Cc2ccccc2F)n1
InChIInChI=1S/C13H13FN4O2/c1-9-15-17-18(16-9)8-12(20)7-11(19)6-10-4-2-3-5-13(10)14/h2-5H,6-8H2,1H3
InChIKeyKFNFXCMNFLPMCA-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.89
Rot. Bonds6

About 1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione

1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione (PubChem CID 165014597) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione
PubChem CID165014597
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione
SMILESCc1nnn(CC(=O)CC(=O)Cc2ccccc2F)n1
InChIInChI=1S/C13H13FN4O2/c1-9-15-17-18(16-9)8-12(20)7-11(19)6-10-4-2-3-5-13(10)14/h2-5H,6-8H2,1H3
InChIKeyKFNFXCMNFLPMCA-UHFFFAOYSA-N
XLogP0.89
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione?
The IUPAC name of 1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione (CID 165014597) is 1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione?
The canonical SMILES for 1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione is Cc1nnn(CC(=O)CC(=O)Cc2ccccc2F)n1.
What is the InChIKey of 1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione?
The InChIKey is KFNFXCMNFLPMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c1-9-15-17-18(16-9)8-12(20)7-11(19)6-10-4-2-3-5-13(10)14/h2-5H,6-8H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione?
1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione has a molecular weight of 276.27 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-(5-methyltetrazol-2-yl)pentane-2,4-dione is sourced from PubChem (CID 165014597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).