1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

C9H11F4N3O2 — CID 107047667

IUPAC1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCn1cc(CC(=O)COCC(F)(F)C(F)F)nn1
InChIInChI=1S/C9H11F4N3O2/c1-16-3-6(14-15-16)2-7(17)4-18-5-9(12,13)8(10)11/h3,8H,2,4-5H2,1H3
InChIKeyOHYKZULNZWEYBR-UHFFFAOYSA-N
MW269.20 g/mol
LogP0.84
Rot. Bonds7

About 1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (PubChem CID 107047667) has the molecular formula C9H11F4N3O2 and a molecular weight of 269.20 g/mol. Its IUPAC name is 1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.

Molecular Properties

Compound Name1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
PubChem CID107047667
Molecular FormulaC9H11F4N3O2
Molecular Weight269.20 g/mol
Exact Mass269.08
IUPAC Name1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCn1cc(CC(=O)COCC(F)(F)C(F)F)nn1
InChIInChI=1S/C9H11F4N3O2/c1-16-3-6(14-15-16)2-7(17)4-18-5-9(12,13)8(10)11/h3,8H,2,4-5H2,1H3
InChIKeyOHYKZULNZWEYBR-UHFFFAOYSA-N
XLogP0.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 50.84
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 1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The IUPAC name of 1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (CID 107047667) is 1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.
What is the SMILES notation for 1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The canonical SMILES for 1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is Cn1cc(CC(=O)COCC(F)(F)C(F)F)nn1.
What is the InChIKey of 1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The InChIKey is OHYKZULNZWEYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3O2/c1-16-3-6(14-15-16)2-7(17)4-18-5-9(12,13)8(10)11/h3,8H,2,4-5H2,1H3.
What are the key properties of 1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one has a molecular weight of 269.20 g/mol, XLogP of 0.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyltriazol-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is sourced from PubChem (CID 107047667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).