1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

C12H16F4N2O2 — CID 103473877

IUPAC1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCC(C)n1ccc(CC(=O)COCC(F)(F)C(F)F)n1
InChIInChI=1S/C12H16F4N2O2/c1-8(2)18-4-3-9(17-18)5-10(19)6-20-7-12(15,16)11(13)14/h3-4,8,11H,5-7H2,1-2H3
InChIKeyGHXFPIIABMUOSM-UHFFFAOYSA-N
MW296.26 g/mol
LogP2.49
Rot. Bonds8

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

1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (PubChem CID 103473877) has the molecular formula C12H16F4N2O2 and a molecular weight of 296.26 g/mol. Its IUPAC name is 1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.

Molecular Properties

Compound Name1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
PubChem CID103473877
Molecular FormulaC12H16F4N2O2
Molecular Weight296.26 g/mol
Exact Mass296.11
IUPAC Name1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCC(C)n1ccc(CC(=O)COCC(F)(F)C(F)F)n1
InChIInChI=1S/C12H16F4N2O2/c1-8(2)18-4-3-9(17-18)5-10(19)6-20-7-12(15,16)11(13)14/h3-4,8,11H,5-7H2,1-2H3
InChIKeyGHXFPIIABMUOSM-UHFFFAOYSA-N
XLogP2.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The IUPAC name of 1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (CID 103473877) is 1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.
What is the SMILES notation for 1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The canonical SMILES for 1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is CC(C)n1ccc(CC(=O)COCC(F)(F)C(F)F)n1.
What is the InChIKey of 1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The InChIKey is GHXFPIIABMUOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2/c1-8(2)18-4-3-9(17-18)5-10(19)6-20-7-12(15,16)11(13)14/h3-4,8,11H,5-7H2,1-2H3.
What are the key properties of 1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one has a molecular weight of 296.26 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is sourced from PubChem (CID 103473877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).