2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one

C5H3F5N4O — CID 131137580

IUPAC2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one
SMILESCn1nnc(C(=O)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C5H3F5N4O/c1-14-12-3(11-13-14)2(15)4(6,7)5(8,9)10/h1H3
InChIKeySLIVKFRUEMJFOL-UHFFFAOYSA-N
MW230.10 g/mol
LogP0.59
Rot. Bonds2

About 2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one

2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one (PubChem CID 131137580) has the molecular formula C5H3F5N4O and a molecular weight of 230.10 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one
PubChem CID131137580
Molecular FormulaC5H3F5N4O
Molecular Weight230.10 g/mol
Exact Mass230.02
IUPAC Name2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one
SMILESCn1nnc(C(=O)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C5H3F5N4O/c1-14-12-3(11-13-14)2(15)4(6,7)5(8,9)10/h1H3
InChIKeySLIVKFRUEMJFOL-UHFFFAOYSA-N
XLogP0.59
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one (CID 131137580) is 2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one is Cn1nnc(C(=O)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one?
The InChIKey is SLIVKFRUEMJFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F5N4O/c1-14-12-3(11-13-14)2(15)4(6,7)5(8,9)10/h1H3.
What are the key properties of 2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one?
2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one has a molecular weight of 230.10 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one is sourced from PubChem (CID 131137580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).