1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C11H16F3N3O2 — CID 103146999

IUPAC1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCC(C)n1ncnc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-8(2)17-10(15-7-16-17)5-9(18)3-4-19-6-11(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyAUFCXSANLONEHA-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.94
Rot. Bonds7

About 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146999) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146999
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCC(C)n1ncnc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-8(2)17-10(15-7-16-17)5-9(18)3-4-19-6-11(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyAUFCXSANLONEHA-UHFFFAOYSA-N
XLogP1.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one with MolForge

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Related Compounds

1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146827
1-(2-methoxyethylamino)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 116591674
4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one
CID 103023319
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
4-(cyclopropylamino)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116559456
1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214219
5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79952995
3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103447395
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487
1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 105110355
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114981433

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146999) is 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is CC(C)n1ncnc1CC(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is AUFCXSANLONEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-8(2)17-10(15-7-16-17)5-9(18)3-4-19-6-11(12,13)14/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 279.26 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).