1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride
C86H101Cl6F10N5O15S — CID 158302692
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride
SMILESCCC1CCOC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cl.NCC1(O)CCC(F)(F)CC1.O=C(CCC1(O)CCC(F)(F)CC1)c1cn(CC2CCOC2)c2cccc(Cl)c12.O=C(O)c1cn(CC2CCOC2)c2cccc(Cl)c12.O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F.O=C(c1cn(CC2CCOC2)c2cccc(Cl)c12)C(F)(F)F.OCC1CCOC1
InChIInChI=1S/C22H26ClF2NO3.C15H13ClF3NO2.C14H14ClNO3.C10H5ClF3NO.C7H7ClO2S.C7H13F2NO.C6H12O.C5H10O2.ClH/c23-17-2-1-3-18-20(17)16(13-26(18)12-15-5-11-29-14-15)19(27)4-6-21(28)7-9-22(24,25)10-8-21;16-11-2-1-3-12-13(11)10(14(21)15(17,18)19)7-20(12)6-9-4-5-22-8-9;15-11-2-1-3-12-13(11)10(14(17)18)7-16(12)6-9-4-5-19-8-9;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;1-6-2-4-7(5-3-6)11(8,9)10;8-7(9)3-1-6(11,5-10)2-4-7;1-2-6-3-4-7-5-6;6-3-5-1-2-7-4-5;/h1-3,13,15,28H,4-12,14H2;1-3,7,9H,4-6,8H2;1-3,7,9H,4-6,8H2,(H,17,18);1-4,15H;2-5H,1H3;11H,1-5,10H2;6H,2-5H2,1H3;5-6H,1-4H2;1H
InChIKeyLCLOEZPGTRYCJA-UHFFFAOYSA-N
MW1879.54 g/mol
LogP20.58
Rot. Bonds17
About 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride
1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride (PubChem CID 158302692) has the molecular formula C86H101Cl6F10N5O15S and a molecular weight of 1879.54 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-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride.
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-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride |
|---|---|
| PubChem CID | 158302692 |
| Molecular Formula | C86H101Cl6F10N5O15S |
| Molecular Weight | 1879.54 g/mol |
| Exact Mass | 1875.50 |
| IUPAC Name | 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride |
| SMILES | CCC1CCOC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cl.NCC1(O)CCC(F)(F)CC1.O=C(CCC1(O)CCC(F)(F)CC1)c1cn(CC2CCOC2)c2cccc(Cl)c12.O=C(O)c1cn(CC2CCOC2)c2cccc(Cl)c12.O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F.O=C(c1cn(CC2CCOC2)c2cccc(Cl)c12)C(F)(F)F.OCC1CCOC1 |
| InChI | InChI=1S/C22H26ClF2NO3.C15H13ClF3NO2.C14H14ClNO3.C10H5ClF3NO.C7H7ClO2S.C7H13F2NO.C6H12O.C5H10O2.ClH/c23-17-2-1-3-18-20(17)16(13-26(18)12-15-5-11-29-14-15)19(27)4-6-21(28)7-9-22(24,25)10-8-21;16-11-2-1-3-12-13(11)10(14(21)15(17,18)19)7-20(12)6-9-4-5-22-8-9;15-11-2-1-3-12-13(11)10(14(17)18)7-16(12)6-9-4-5-19-8-9;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;1-6-2-4-7(5-3-6)11(8,9)10;8-7(9)3-1-6(11,5-10)2-4-7;1-2-6-3-4-7-5-6;6-3-5-1-2-7-4-5;/h1-3,13,15,28H,4-12,14H2;1-3,7,9H,4-6,8H2;1-3,7,9H,4-6,8H2,(H,17,18);1-4,15H;2-5H,1H3;11H,1-5,10H2;6H,2-5H2,1H3;5-6H,1-4H2;1H |
| InChIKey | LCLOEZPGTRYCJA-UHFFFAOYSA-N |
| XLogP | 20.58 |
| TPSA | 286.09 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1879.54 |
| LogP ≤ 5 | 20.58 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 18 |
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-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride?
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-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride (CID 158302692) is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride.
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-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride?
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-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride is CCC1CCOC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cl.NCC1(O)CCC(F)(F)CC1.O=C(CCC1(O)CCC(F)(F)CC1)c1cn(CC2CCOC2)c2cccc(Cl)c12.O=C(O)c1cn(CC2CCOC2)c2cccc(Cl)c12.O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F.O=C(c1cn(CC2CCOC2)c2cccc(Cl)c12)C(F)(F)F.OCC1CCOC1.
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-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride?
The InChIKey is LCLOEZPGTRYCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2NO3.C15H13ClF3NO2.C14H14ClNO3.C10H5ClF3NO.C7H7ClO2S.C7H13F2NO.C6H12O.C5H10O2.ClH/c23-17-2-1-3-18-20(17)16(13-26(18)12-15-5-11-29-14-15)19(27)4-6-21(28)7-9-22(24,25)10-8-21;16-11-2-1-3-12-13(11)10(14(21)15(17,18)19)7-20(12)6-9-4-5-22-8-9;15-11-2-1-3-12-13(11)10(14(17)18)7-16(12)6-9-4-5-19-8-9;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;1-6-2-4-7(5-3-6)11(8,9)10;8-7(9)3-1-6(11,5-10)2-4-7;1-2-6-3-4-7-5-6;6-3-5-1-2-7-4-5;/h1-3,13,15,28H,4-12,14H2;1-3,7,9H,4-6,8H2;1-3,7,9H,4-6,8H2,(H,17,18);1-4,15H;2-5H,1H3;11H,1-5,10H2;6H,2-5H2,1H3;5-6H,1-4H2;1H.
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-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride?
1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride has a molecular weight of 1879.54 g/mol, XLogP of 20.58, 17 rotatable bonds, 6 hydrogen bond donors, and 18 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-(oxolan-3-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-3-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;3-ethyloxolane;4-methylbenzenesulfonyl chloride;oxolan-3-ylmethanol;hydrochloride is sourced from PubChem (CID 158302692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158302692 — identifiers, structure, computed properties (public domain)
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