5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one

C11H16F3N3O2 — CID 103219592

IUPAC5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
SMILESCC(C)Nc1cnn(CCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C11H16F3N3O2/c1-8(2)16-9-5-10(18)17(15-6-9)3-4-19-7-11(12,13)14/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyOABQKVIFMVADGU-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.64
Rot. Bonds6

About 5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one

5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one (PubChem CID 103219592) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
PubChem CID103219592
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
SMILESCC(C)Nc1cnn(CCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C11H16F3N3O2/c1-8(2)16-9-5-10(18)17(15-6-9)3-4-19-7-11(12,13)14/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyOABQKVIFMVADGU-UHFFFAOYSA-N
XLogP1.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167173825
3,3,3-trifluoro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}propanamide
CID 56885431
3,3,3-trifluoro-N-[2-[(2R)-4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl]propanamide
CID 95709508
3,3,3-trifluoro-N-[2-[(2S)-4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl]propanamide
CID 95709509
4-Chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 103081526
5-Amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103218426
5-(Methylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103218742
5-(Ethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103219178
5-(Ethylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103219215
5-(Propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103219562
5-(Cyclopropylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103219987
5-(Cyclopropylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103220020

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The IUPAC name of 5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one (CID 103219592) is 5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one.
What is the SMILES notation for 5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The canonical SMILES for 5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one is CC(C)Nc1cnn(CCOCC(F)(F)F)c(=O)c1.
What is the InChIKey of 5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The InChIKey is OABQKVIFMVADGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-8(2)16-9-5-10(18)17(15-6-9)3-4-19-7-11(12,13)14/h5-6,8,16H,3-4,7H2,1-2H3.
What are the key properties of 5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one has a molecular weight of 279.26 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one is sourced from PubChem (CID 103219592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).