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

C13H18F4N2O2 — CID 103473878

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCCC(C)n1ccc(CC(=O)COCC(F)(F)C(F)F)n1
InChIInChI=1S/C13H18F4N2O2/c1-3-9(2)19-5-4-10(18-19)6-11(20)7-21-8-13(16,17)12(14)15/h4-5,9,12H,3,6-8H2,1-2H3
InChIKeyBKSHZDHJCFTSRV-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.88
Rot. Bonds9

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

1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (PubChem CID 103473878) has the molecular formula C13H18F4N2O2 and a molecular weight of 310.29 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
PubChem CID103473878
Molecular FormulaC13H18F4N2O2
Molecular Weight310.29 g/mol
Exact Mass310.13
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCCC(C)n1ccc(CC(=O)COCC(F)(F)C(F)F)n1
InChIInChI=1S/C13H18F4N2O2/c1-3-9(2)19-5-4-10(18-19)6-11(20)7-21-8-13(16,17)12(14)15/h4-5,9,12H,3,6-8H2,1-2H3
InChIKeyBKSHZDHJCFTSRV-UHFFFAOYSA-N
XLogP2.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.88
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-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (CID 103473878) is 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is CCC(C)n1ccc(CC(=O)COCC(F)(F)C(F)F)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The InChIKey is BKSHZDHJCFTSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N2O2/c1-3-9(2)19-5-4-10(18-19)6-11(20)7-21-8-13(16,17)12(14)15/h4-5,9,12H,3,6-8H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one has a molecular weight of 310.29 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is sourced from PubChem (CID 103473878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).