2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C88H95BrCl5F13N6O12 — CID 160627928

About 2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 160627928) has the molecular formula C88H95BrCl5F13N6O12 and a molecular weight of 1932.90 g/mol. Its IUPAC name is 2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
• PubChem CID: 160627928
• Molecular Formula: C88H95BrCl5F13N6O12
• Molecular Weight: 1932.90 g/mol
• Exact Mass: 1928.44
• IUPAC Name: 2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
• SMILES: BrCC1CCCO1.Clc1cccc2[nH]ccc12.Clc1cccc2c1ccn2CC1CCCO1.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(CC2CCCO2)c2cccc(Cl)c12.O=C(O)c1cn(CC2CCCO2)c2cccc(Cl)c12.O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C(c1cn(CC2CCCO2)c2cccc(Cl)c12)C(F)(F)F
• InChI: InChI=1S/C22H26ClF2NO2.C15H13ClF3NO2.C14H14ClNO3.C13H14ClNO.C8H6ClN.C7H13F2N.C5H9BrO.C4F6O3/c23-18-4-1-5-19-21(18)17(14-26(19)13-16-3-2-12-28-16)20(27)7-6-15-8-10-22(24,25)11-9-15;16-11-4-1-5-12-13(11)10(14(21)15(17,18)19)8-20(12)7-9-3-2-6-22-9;15-11-4-1-5-12-13(11)10(14(17)18)8-16(12)7-9-3-2-6-19-9;14-12-4-1-5-13-11(12)6-7-15(13)9-10-3-2-8-16-10;9-7-2-1-3-8-6(7)4-5-10-8;8-7(9)3-1-6(5-10)2-4-7;6-4-5-2-1-3-7-5;5-3(6,7)1(11)13-2(12)4(8,9)10/h1,4-5,14-16H,2-3,6-13H2;1,4-5,8-9H,2-3,6-7H2;1,4-5,8-9H,2-3,6-7H2,(H,17,18);1,4-7,10H,2-3,8-9H2;1-5,10H;6H,1-5,10H2;5H,1-4H2
• InChIKey: RHNWPDMOEVKRIA-UHFFFAOYSA-N
• XLogP: 24.46
• TPSA: 222.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1932.90
LogP ≤ 5	24.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The IUPAC name of 2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 160627928) is 2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

What is the SMILES notation for 2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The canonical SMILES for 2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is BrCC1CCCO1.Clc1cccc2[nH]ccc12.Clc1cccc2c1ccn2CC1CCCO1.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(CC2CCCO2)c2cccc(Cl)c12.O=C(O)c1cn(CC2CCCO2)c2cccc(Cl)c12.O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C(c1cn(CC2CCCO2)c2cccc(Cl)c12)C(F)(F)F.

What is the InChIKey of 2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The InChIKey is RHNWPDMOEVKRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2NO2.C15H13ClF3NO2.C14H14ClNO3.C13H14ClNO.C8H6ClN.C7H13F2N.C5H9BrO.C4F6O3/c23-18-4-1-5-19-21(18)17(14-26(19)13-16-3-2-12-28-16)20(27)7-6-15-8-10-22(24,25)11-9-15;16-11-4-1-5-12-13(11)10(14(21)15(17,18)19)8-20(12)7-9-3-2-6-22-9;15-11-4-1-5-12-13(11)10(14(17)18)8-16(12)7-9-3-2-6-19-9;14-12-4-1-5-13-11(12)6-7-15(13)9-10-3-2-8-16-10;9-7-2-1-3-8-6(7)4-5-10-8;8-7(9)3-1-6(5-10)2-4-7;6-4-5-2-1-3-7-5;5-3(6,7)1(11)13-2(12)4(8,9)10/h1,4-5,14-16H,2-3,6-13H2;1,4-5,8-9H,2-3,6-7H2;1,4-5,8-9H,2-3,6-7H2,(H,17,18);1,4-7,10H,2-3,8-9H2;1-5,10H;6H,1-5,10H2;5H,1-4H2;.

What are the key properties of 2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 1932.90 g/mol, XLogP of 24.46, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 160627928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).