1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C8H11F3N4O2 — CID 107047574

IUPAC1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCn1nnc(CC(=O)CCOCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O2/c1-15-13-7(12-14-15)4-6(16)2-3-17-5-8(9,10)11/h2-5H2,1H3
InChIKeyCRDCKJNHBRXZAQ-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.29
Rot. Bonds6

About 1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 107047574) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID107047574
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCn1nnc(CC(=O)CCOCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O2/c1-15-13-7(12-14-15)4-6(16)2-3-17-5-8(9,10)11/h2-5H2,1H3
InChIKeyCRDCKJNHBRXZAQ-UHFFFAOYSA-N
XLogP0.29
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 107047574) is 1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is Cn1nnc(CC(=O)CCOCC(F)(F)F)n1.
What is the InChIKey of 1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is CRDCKJNHBRXZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-15-13-7(12-14-15)4-6(16)2-3-17-5-8(9,10)11/h2-5H2,1H3.
What are the key properties of 1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 252.20 g/mol, XLogP of 0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 107047574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).