4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C32H49F4N3O6 — CID 171558037

IUPAC4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESC#CCOC1=NNC(C(=O)O)C=C1.CC.CC.CC1OCCC(C2CCC2)C1OC(C)(C)C.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H26O2.C8H8N2O3.C6H3F4NO.2C2H6/c1-10-13(16-14(2,3)4)12(8-9-15-10)11-6-5-7-11;1-2-5-13-7-4-3-6(8(11)12)9-10-7;7-6(8,9)4-2-1-3-5(11-4)12-10;2*1-2/h10-13H,5-9H2,1-4H3;1,3-4,6,9H,5H2,(H,11,12);1-3H;2*1-2H3
InChIKeyNSYASWHGGWLONG-UHFFFAOYSA-N
MW647.75 g/mol
LogP7.37
Rot. Bonds5

About 4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 171558037) has the molecular formula C32H49F4N3O6 and a molecular weight of 647.75 g/mol. Its IUPAC name is 4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Name4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID171558037
Molecular FormulaC32H49F4N3O6
Molecular Weight647.75 g/mol
Exact Mass647.36
IUPAC Name4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESC#CCOC1=NNC(C(=O)O)C=C1.CC.CC.CC1OCCC(C2CCC2)C1OC(C)(C)C.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H26O2.C8H8N2O3.C6H3F4NO.2C2H6/c1-10-13(16-14(2,3)4)12(8-9-15-10)11-6-5-7-11;1-2-5-13-7-4-3-6(8(11)12)9-10-7;7-6(8,9)4-2-1-3-5(11-4)12-10;2*1-2/h10-13H,5-9H2,1-4H3;1,3-4,6,9H,5H2,(H,11,12);1-3H;2*1-2H3
InChIKeyNSYASWHGGWLONG-UHFFFAOYSA-N
XLogP7.37
TPSA111.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate
CID 171556889
3-Methoxy-1,6-dihydropyridazine-6-carboxylic acid;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171557884

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of 4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 171558037) is 4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for 4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for 4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is C#CCOC1=NNC(C(=O)O)C=C1.CC.CC.CC1OCCC(C2CCC2)C1OC(C)(C)C.FOc1cccc(C(F)(F)F)n1.
What is the InChIKey of 4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is NSYASWHGGWLONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C8H8N2O3.C6H3F4NO.2C2H6/c1-10-13(16-14(2,3)4)12(8-9-15-10)11-6-5-7-11;1-2-5-13-7-4-3-6(8(11)12)9-10-7;7-6(8,9)4-2-1-3-5(11-4)12-10;2*1-2/h10-13H,5-9H2,1-4H3;1,3-4,6,9H,5H2,(H,11,12);1-3H;2*1-2H3.
What are the key properties of 4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 647.75 g/mol, XLogP of 7.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 171558037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).