5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole

C66H44Cl2F14N2O18 — CID 157349084

About 5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole

5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole (PubChem CID 157349084) has the molecular formula C66H44Cl2F14N2O18 and a molecular weight of 1489.95 g/mol. Its IUPAC name is 5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole.

Molecular Properties

• Compound Name: 5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole
• PubChem CID: 157349084
• Molecular Formula: C66H44Cl2F14N2O18
• Molecular Weight: 1489.95 g/mol
• Exact Mass: 1488.17
• IUPAC Name: 5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole
• SMILES: Cc1ccc2c(c1)OC(F)(F)O2.FC1(F)Oc2ccc(CCl)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.OCc1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C11H7ClF2O3.C11H7F2NO2.C11H8F2O4.C9H5F2NO2.C8H5ClF2O2.C8H6F2O3.C8H6F2O2/c12-9(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;9-4-5-1-2-6-7(3-5)13-8(10,11)12-6;9-8(10)12-6-2-1-5(4-11)3-7(6)13-8;1-5-2-3-6-7(4-5)12-8(9,10)11-6/h1-2,5H,3-4H2;1-2,5H,3-4H2;1-2,5H,3-4H2,(H,14,15);1-2,5H,3H2;1-3H,4H2;1-3,11H,4H2;2-4H,1H3
• InChIKey: BHHWKWJMWXSHCZ-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 251.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.95
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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 5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole?

The IUPAC name of 5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole (CID 157349084) is 5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole.

What is the SMILES notation for 5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole?

The canonical SMILES for 5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole is Cc1ccc2c(c1)OC(F)(F)O2.FC1(F)Oc2ccc(CCl)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.OCc1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole?

The InChIKey is BHHWKWJMWXSHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF2O3.C11H7F2NO2.C11H8F2O4.C9H5F2NO2.C8H5ClF2O2.C8H6F2O3.C8H6F2O2/c12-9(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;9-4-5-1-2-6-7(3-5)13-8(10,11)12-6;9-8(10)12-6-2-1-5(4-11)3-7(6)13-8;1-5-2-3-6-7(4-5)12-8(9,10)11-6/h1-2,5H,3-4H2;1-2,5H,3-4H2;1-2,5H,3-4H2,(H,14,15);1-2,5H,3H2;1-3H,4H2;1-3,11H,4H2;2-4H,1H3.

What are the key properties of 5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole?

5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole has a molecular weight of 1489.95 g/mol, XLogP of 16.13, 8 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(chloromethyl)-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;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole is sourced from PubChem (CID 157349084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).