1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride

C68H52Br2Cl4F12N4O19S — CID 159012587

About 1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride

1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride (PubChem CID 159012587) has the molecular formula C68H52Br2Cl4F12N4O19S and a molecular weight of 1790.84 g/mol. Its IUPAC name is 1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride.

Molecular Properties

• Compound Name: 1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride
• PubChem CID: 159012587
• Molecular Formula: C68H52Br2Cl4F12N4O19S
• Molecular Weight: 1790.84 g/mol
• Exact Mass: 1785.99
• IUPAC Name: 1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride
• SMILES: C.CC(=O)CC#N.CCOC(=O)C(C#N)c1ccc2c(c1)OC(F)(F)O2.ClCCBr.FC1(F)Oc2ccc(Br)cc2O1.N#CC1(c2ccc3c(c2)OC(F)(F)O3)CC1.N#CCc1ccc2c(c1)OC(F)(F)O2.O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=S(Cl)Cl
• InChI: InChI=1S/C12H9F2NO4.C11H7ClF2O3.C11H7F2NO2.C11H8F2O4.C9H5F2NO2.C7H3BrF2O2.C4H5NO.C2H4BrCl.CH4.Cl2OS/c1-2-17-11(16)8(6-15)7-3-4-9-10(5-7)19-12(13,14)18-9;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7;12-11(13)15-8-2-1-7(5-9(8)16-11)10(6-14)3-4-10;12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15;10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9;8-4-1-2-5-6(3-4)12-7(9,10)11-5;1-4(6)2-3-5;3-1-2-4;;1-4(2)3/h3-5,8H,2H2,1H3;1-2,5H,3-4H2;1-2,5H,3-4H2;1-2,5H,3-4H2,(H,14,15);1-2,5H,3H2;1-3H;2H2,1H3;1-2H2;1H4
• InChIKey: JSRJQGLLIUBTKQ-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 320.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1790.84
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride?

The IUPAC name of 1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride (CID 159012587) is 1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride.

What is the SMILES notation for 1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride?

The canonical SMILES for 1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride is C.CC(=O)CC#N.CCOC(=O)C(C#N)c1ccc2c(c1)OC(F)(F)O2.ClCCBr.FC1(F)Oc2ccc(Br)cc2O1.N#CC1(c2ccc3c(c2)OC(F)(F)O3)CC1.N#CCc1ccc2c(c1)OC(F)(F)O2.O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=S(Cl)Cl.

What is the InChIKey of 1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride?

The InChIKey is JSRJQGLLIUBTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4.C11H7ClF2O3.C11H7F2NO2.C11H8F2O4.C9H5F2NO2.C7H3BrF2O2.C4H5NO.C2H4BrCl.CH4.Cl2OS/c1-2-17-11(16)8(6-15)7-3-4-9-10(5-7)19-12(13,14)18-9;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7;12-11(13)15-8-2-1-7(5-9(8)16-11)10(6-14)3-4-10;12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15;10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9;8-4-1-2-5-6(3-4)12-7(9,10)11-5;1-4(6)2-3-5;3-1-2-4;;1-4(2)3/h3-5,8H,2H2,1H3;1-2,5H,3-4H2;1-2,5H,3-4H2;1-2,5H,3-4H2,(H,14,15);1-2,5H,3H2;1-3H;2H2,1H3;1-2H2;1H4;.

What are the key properties of 1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride?

1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride has a molecular weight of 1790.84 g/mol, XLogP of 18.30, 11 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-chloroethane;5-bromo-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-cyano-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate;methane;3-oxobutanenitrile;thionyl dichloride is sourced from PubChem (CID 159012587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).