4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione

C6H5F3N4O2 — CID 165483879

IUPAC4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione
SMILESCn1nnc(C(=O)CC(=O)C(F)(F)F)n1
InChIInChI=1S/C6H5F3N4O2/c1-13-11-5(10-12-13)3(14)2-4(15)6(7,8)9/h2H2,1H3
InChIKeyGOUQSTAJQQHACB-UHFFFAOYSA-N
MW222.13 g/mol
LogP-0.09
Rot. Bonds3

About 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione

4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione (PubChem CID 165483879) has the molecular formula C6H5F3N4O2 and a molecular weight of 222.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione
PubChem CID165483879
Molecular FormulaC6H5F3N4O2
Molecular Weight222.13 g/mol
Exact Mass222.04
IUPAC Name4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione
SMILESCn1nnc(C(=O)CC(=O)C(F)(F)F)n1
InChIInChI=1S/C6H5F3N4O2/c1-13-11-5(10-12-13)3(14)2-4(15)6(7,8)9/h2H2,1H3
InChIKeyGOUQSTAJQQHACB-UHFFFAOYSA-N
XLogP-0.09
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 5-0.09
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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Related Compounds

4,4,4-Trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107046920
5,5,5-Trifluoro-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047296
3,3,4,4-Tetrafluoro-1-(2-methyltetrazol-5-yl)butan-2-one
CID 108053652
3,3,4,4,4-Pentafluoro-1-(2-methyltetrazol-5-yl)butan-2-one
CID 108096072
2,2-Difluoro-1-(2-methyltetrazol-5-yl)propan-1-one
CID 127004623
2,2,3,3-Tetrafluoro-1-(2-methyltetrazol-5-yl)propan-1-one
CID 130892337
2,2-Difluoro-1-(2-methyltetrazol-5-yl)ethanone
CID 131021105
1-(2-Methyltetrazol-5-yl)butan-1-one
CID 127004791
1-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)butane-1,3-dione
CID 165474355
1-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pentane-1,3,4-trione
CID 165474356

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione (CID 165483879) is 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione is Cn1nnc(C(=O)CC(=O)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione?
The InChIKey is GOUQSTAJQQHACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N4O2/c1-13-11-5(10-12-13)3(14)2-4(15)6(7,8)9/h2H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione?
4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione has a molecular weight of 222.13 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butane-1,3-dione is sourced from PubChem (CID 165483879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).