1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane

C47H99F3N2O7S — CID 161177543

IUPAC1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane
SMILESC=S(C)(=O)CC(C)(C)C.CC(C)(C)OCCCF.CC(C)OCCOC(C)(C)C.CC(F)(F)COCCOC(C)(C)C.CCCOC(C)(C)C.Cc1ccn(C(C)(C)C)n1
InChIInChI=1S/C9H18F2O2.C9H20O2.C8H14N2.C7H15FO.C7H16OS.C7H16O/c1-8(2,3)13-6-5-12-7-9(4,10)11;1-8(2)10-6-7-11-9(3,4)5;1-7-5-6-10(9-7)8(2,3)4;1-7(2,3)9-6-4-5-8;1-7(2,3)6-9(4,5)8;1-5-6-8-7(2,3)4/h5-7H2,1-4H3;8H,6-7H2,1-5H3;5-6H,1-4H3;4-6H2,1-3H3;4,6H2,1-3,5H3;5-6H2,1-4H3
InChIKeyURZXUOZQFRECBA-UHFFFAOYSA-N
MW893.38 g/mol
LogP12.40
Rot. Bonds15

About 1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane

1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane (PubChem CID 161177543) has the molecular formula C47H99F3N2O7S and a molecular weight of 893.38 g/mol. Its IUPAC name is 1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane.

Molecular Properties

Compound Name1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane
PubChem CID161177543
Molecular FormulaC47H99F3N2O7S
Molecular Weight893.38 g/mol
Exact Mass892.71
IUPAC Name1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane
SMILESC=S(C)(=O)CC(C)(C)C.CC(C)(C)OCCCF.CC(C)OCCOC(C)(C)C.CC(F)(F)COCCOC(C)(C)C.CCCOC(C)(C)C.Cc1ccn(C(C)(C)C)n1
InChIInChI=1S/C9H18F2O2.C9H20O2.C8H14N2.C7H15FO.C7H16OS.C7H16O/c1-8(2,3)13-6-5-12-7-9(4,10)11;1-8(2)10-6-7-11-9(3,4)5;1-7-5-6-10(9-7)8(2,3)4;1-7(2,3)9-6-4-5-8;1-7(2,3)6-9(4,5)8;1-5-6-8-7(2,3)4/h5-7H2,1-4H3;8H,6-7H2,1-5H3;5-6H,1-4H3;4-6H2,1-3H3;4,6H2,1-3,5H3;5-6H2,1-4H3
InChIKeyURZXUOZQFRECBA-UHFFFAOYSA-N
XLogP12.40
TPSA90.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.38
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-Tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-lambda6-sulfane;2-(2-ethoxyethoxy)-2-methylpropane;2-(3-fluoropropoxy)-2-methylpropane;1-methoxy-2,2-dimethylpropane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-2-propoxypropane
CID 160876162
1-Tert-butyl-3-methylpyrazole;4-tert-butylmorpholine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethyl-1-methylsulfonylpropane;1-[(2-methylpropan-2-yl)oxy]butane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methyl-2-propoxypropane
CID 161751717
5-[(3-Methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 167754897
5-[2-[(2-Methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 167930552

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane?
The IUPAC name of 1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane (CID 161177543) is 1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane.
What is the SMILES notation for 1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane?
The canonical SMILES for 1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane is C=S(C)(=O)CC(C)(C)C.CC(C)(C)OCCCF.CC(C)OCCOC(C)(C)C.CC(F)(F)COCCOC(C)(C)C.CCCOC(C)(C)C.Cc1ccn(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane?
The InChIKey is URZXUOZQFRECBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2O2.C9H20O2.C8H14N2.C7H15FO.C7H16OS.C7H16O/c1-8(2,3)13-6-5-12-7-9(4,10)11;1-8(2)10-6-7-11-9(3,4)5;1-7-5-6-10(9-7)8(2,3)4;1-7(2,3)9-6-4-5-8;1-7(2,3)6-9(4,5)8;1-5-6-8-7(2,3)4/h5-7H2,1-4H3;8H,6-7H2,1-5H3;5-6H,1-4H3;4-6H2,1-3H3;4,6H2,1-3,5H3;5-6H2,1-4H3.
What are the key properties of 1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane?
1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane has a molecular weight of 893.38 g/mol, XLogP of 12.40, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane is sourced from PubChem (CID 161177543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).