4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one

C8H7F3N2O — CID 105106817

IUPAC4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one
SMILESO=C(CCC(F)(F)F)c1ccnnc1
InChIInChI=1S/C8H7F3N2O/c9-8(10,11)3-1-7(14)6-2-4-12-13-5-6/h2,4-5H,1,3H2
InChIKeyFTFYMDDXHRGYTL-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.00
Rot. Bonds3

About 4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one

4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one (PubChem CID 105106817) has the molecular formula C8H7F3N2O and a molecular weight of 204.15 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one
PubChem CID105106817
Molecular FormulaC8H7F3N2O
Molecular Weight204.15 g/mol
Exact Mass204.05
IUPAC Name4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one
SMILESO=C(CCC(F)(F)F)c1ccnnc1
InChIInChI=1S/C8H7F3N2O/c9-8(10,11)3-1-7(14)6-2-4-12-13-5-6/h2,4-5H,1,3H2
InChIKeyFTFYMDDXHRGYTL-UHFFFAOYSA-N
XLogP2.00
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 14452005
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CID 12398011
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CID 10057794
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CID 14360456
CID 14360456
CID 57745437
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CID 129648427
CID 129648427
CID 15264931
CID 15264931
CID 88913580
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CID 139534004
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CID 146446930
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CID 155216321
CID 155216321

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one (CID 105106817) is 4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one is O=C(CCC(F)(F)F)c1ccnnc1.
What is the InChIKey of 4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one?
The InChIKey is FTFYMDDXHRGYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O/c9-8(10,11)3-1-7(14)6-2-4-12-13-5-6/h2,4-5H,1,3H2.
What are the key properties of 4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one?
4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one has a molecular weight of 204.15 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-pyridazin-4-ylbutan-1-one is sourced from PubChem (CID 105106817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).