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

C55H60Cl3F7N4O9 — CID 161101256

IUPAC1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone
SMILESNCC1(O)CCC(F)(F)CC1.O=C(CCC1(O)CCC(F)(F)CC1)c1cn(CC2CCO2)c2cccc(Cl)c12.O=C(O)c1cn(CC2CCO2)c2cccc(Cl)c12.O=C(c1cn(CC2CCO2)c2cccc(Cl)c12)C(F)(F)F
InChIInChI=1S/C21H24ClF2NO3.C14H11ClF3NO2.C13H12ClNO3.C7H13F2NO/c22-16-2-1-3-17-19(16)15(13-25(17)12-14-5-11-28-14)18(26)4-6-20(27)7-9-21(23,24)10-8-20;15-10-2-1-3-11-12(10)9(13(20)14(16,17)18)7-19(11)6-8-4-5-21-8;14-10-2-1-3-11-12(10)9(13(16)17)7-15(11)6-8-4-5-18-8;8-7(9)3-1-6(11,5-10)2-4-7/h1-3,13-14,27H,4-12H2;1-3,7-8H,4-6H2;1-3,7-8H,4-6H2,(H,16,17);11H,1-5,10H2
InChIKeyUILJOEDZGDHRCZ-UHFFFAOYSA-N
MW1160.45 g/mol
LogP12.48
Rot. Bonds13

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

1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 161101256) has the molecular formula C55H60Cl3F7N4O9 and a molecular weight of 1160.45 g/mol. Its IUPAC name is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID161101256
Molecular FormulaC55H60Cl3F7N4O9
Molecular Weight1160.45 g/mol
Exact Mass1158.33
IUPAC Name1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone
SMILESNCC1(O)CCC(F)(F)CC1.O=C(CCC1(O)CCC(F)(F)CC1)c1cn(CC2CCO2)c2cccc(Cl)c12.O=C(O)c1cn(CC2CCO2)c2cccc(Cl)c12.O=C(c1cn(CC2CCO2)c2cccc(Cl)c12)C(F)(F)F
InChIInChI=1S/C21H24ClF2NO3.C14H11ClF3NO2.C13H12ClNO3.C7H13F2NO/c22-16-2-1-3-17-19(16)15(13-25(17)12-14-5-11-28-14)18(26)4-6-20(27)7-9-21(23,24)10-8-20;15-10-2-1-3-11-12(10)9(13(20)14(16,17)18)7-19(11)6-8-4-5-21-8;14-10-2-1-3-11-12(10)9(13(16)17)7-15(11)6-8-4-5-18-8;8-7(9)3-1-6(11,5-10)2-4-7/h1-3,13-14,27H,4-12H2;1-3,7-8H,4-6H2;1-3,7-8H,4-6H2,(H,16,17);11H,1-5,10H2
InChIKeyUILJOEDZGDHRCZ-UHFFFAOYSA-N
XLogP12.48
TPSA180.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.45
LogP ≤ 512.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone (CID 161101256) is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone is NCC1(O)CCC(F)(F)CC1.O=C(CCC1(O)CCC(F)(F)CC1)c1cn(CC2CCO2)c2cccc(Cl)c12.O=C(O)c1cn(CC2CCO2)c2cccc(Cl)c12.O=C(c1cn(CC2CCO2)c2cccc(Cl)c12)C(F)(F)F.
What is the InChIKey of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is UILJOEDZGDHRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2NO3.C14H11ClF3NO2.C13H12ClNO3.C7H13F2NO/c22-16-2-1-3-17-19(16)15(13-25(17)12-14-5-11-28-14)18(26)4-6-20(27)7-9-21(23,24)10-8-20;15-10-2-1-3-11-12(10)9(13(20)14(16,17)18)7-19(11)6-8-4-5-21-8;14-10-2-1-3-11-12(10)9(13(16)17)7-15(11)6-8-4-5-18-8;8-7(9)3-1-6(11,5-10)2-4-7/h1-3,13-14,27H,4-12H2;1-3,7-8H,4-6H2;1-3,7-8H,4-6H2,(H,16,17);11H,1-5,10H2.
What are the key properties of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone?
1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 1160.45 g/mol, XLogP of 12.48, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-1-(oxetan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 161101256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).