1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate

C91H111Cl4F10N5O16S — CID 159221996

About 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate

1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate (PubChem CID 159221996) has the molecular formula C91H111Cl4F10N5O16S and a molecular weight of 1894.77 g/mol. Its IUPAC name is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate
• PubChem CID: 159221996
• Molecular Formula: C91H111Cl4F10N5O16S
• Molecular Weight: 1894.77 g/mol
• Exact Mass: 1891.63
• IUPAC Name: 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate
• SMILES: C.Cc1ccc(S(=O)(=O)OCC2CCCCO2)cc1.NCC1(O)CCC(F)(F)CC1.O=C(CCC1(O)CCC(F)(F)CC1)c1cn(CC2CCCCO2)c2cccc(Cl)c12.O=C(O)c1cn(CC2CCCCO2)c2cccc(Cl)c12.O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F.O=C(c1cn(CC2CCCCO2)c2cccc(Cl)c12)C(F)(F)F.OCC1CCCCO1
• InChI: InChI=1S/C23H28ClF2NO3.C16H15ClF3NO2.C15H16ClNO3.C13H18O4S.C10H5ClF3NO.C7H13F2NO.C6H12O2.CH4/c24-18-5-3-6-19-21(18)17(15-27(19)14-16-4-1-2-13-30-16)20(28)7-8-22(29)9-11-23(25,26)12-10-22;17-12-5-3-6-13-14(12)11(15(22)16(18,19)20)9-21(13)8-10-4-1-2-7-23-10;16-12-5-3-6-13-14(12)11(15(18)19)9-17(13)8-10-4-1-2-7-20-10;1-11-5-7-13(8-6-11)18(14,15)17-10-12-4-2-3-9-16-12;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;8-7(9)3-1-6(11,5-10)2-4-7;7-5-6-3-1-2-4-8-6;/h3,5-6,15-16,29H,1-2,4,7-14H2;3,5-6,9-10H,1-2,4,7-8H2;3,5-6,9-10H,1-2,4,7-8H2,(H,18,19);5-8,12H,2-4,9-10H2,1H3;1-4,15H;11H,1-5,10H2;6-7H,1-5H2;1H4
• InChIKey: KRUROLALJAPIRZ-UHFFFAOYSA-N
• XLogP: 21.84
• TPSA: 295.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1894.77
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate?

The IUPAC name of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate (CID 159221996) is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate?

The canonical SMILES for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate is C.Cc1ccc(S(=O)(=O)OCC2CCCCO2)cc1.NCC1(O)CCC(F)(F)CC1.O=C(CCC1(O)CCC(F)(F)CC1)c1cn(CC2CCCCO2)c2cccc(Cl)c12.O=C(O)c1cn(CC2CCCCO2)c2cccc(Cl)c12.O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F.O=C(c1cn(CC2CCCCO2)c2cccc(Cl)c12)C(F)(F)F.OCC1CCCCO1.

What is the InChIKey of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate?

The InChIKey is KRUROLALJAPIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF2NO3.C16H15ClF3NO2.C15H16ClNO3.C13H18O4S.C10H5ClF3NO.C7H13F2NO.C6H12O2.CH4/c24-18-5-3-6-19-21(18)17(15-27(19)14-16-4-1-2-13-30-16)20(28)7-8-22(29)9-11-23(25,26)12-10-22;17-12-5-3-6-13-14(12)11(15(22)16(18,19)20)9-21(13)8-10-4-1-2-7-23-10;16-12-5-3-6-13-14(12)11(15(18)19)9-17(13)8-10-4-1-2-7-20-10;1-11-5-7-13(8-6-11)18(14,15)17-10-12-4-2-3-9-16-12;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;8-7(9)3-1-6(11,5-10)2-4-7;7-5-6-3-1-2-4-8-6;/h3,5-6,15-16,29H,1-2,4,7-14H2;3,5-6,9-10H,1-2,4,7-8H2;3,5-6,9-10H,1-2,4,7-8H2,(H,18,19);5-8,12H,2-4,9-10H2,1H3;1-4,15H;11H,1-5,10H2;6-7H,1-5H2;1H4.

What are the key properties of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate?

1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 1894.77 g/mol, XLogP of 21.84, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;methane;oxan-2-ylmethanol;oxan-2-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159221996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).