4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one

C8H10F3N3O — CID 114392389

IUPAC4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one
SMILESO=c1cc(NCCCC(F)(F)F)cn[nH]1
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)2-1-3-12-6-4-7(15)14-13-5-6/h4-5H,1-3H2,(H2,12,14,15)
InChIKeyXBMFWRKCRKVBFS-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.52
Rot. Bonds4

About 4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one

4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one (PubChem CID 114392389) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one
PubChem CID114392389
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one
SMILESO=c1cc(NCCCC(F)(F)F)cn[nH]1
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)2-1-3-12-6-4-7(15)14-13-5-6/h4-5H,1-3H2,(H2,12,14,15)
InChIKeyXBMFWRKCRKVBFS-UHFFFAOYSA-N
XLogP1.52
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
CID 28065109
4-(butylamino)-3,5-difluoro-1H-pyridazin-6-one
CID 44221803
4-[[(E)-4-aminobut-2-enyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169596609
4-[[(2S)-pentan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169596654
4-(prop-1-en-2-ylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175932253
3,5-difluoro-4-(prop-2-enylamino)-1H-pyridazin-6-one
CID 44221601
5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one
CID 79040831
4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyridazin-6-one
CID 105921437
4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one
CID 105936161
4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyridazin-6-one
CID 106179641
4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyridazin-6-one
CID 106219695
4-(2,2,3,3-tetrafluoropropylamino)-1H-pyridazin-6-one
CID 106294600

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one?
The IUPAC name of 4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one (CID 114392389) is 4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one?
The canonical SMILES for 4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one is O=c1cc(NCCCC(F)(F)F)cn[nH]1.
What is the InChIKey of 4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one?
The InChIKey is XBMFWRKCRKVBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c9-8(10,11)2-1-3-12-6-4-7(15)14-13-5-6/h4-5H,1-3H2,(H2,12,14,15).
What are the key properties of 4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one?
4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one has a molecular weight of 221.18 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one is sourced from PubChem (CID 114392389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).