ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate

C35H48F3NO7S — CID 167580396

IUPACethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2ccc(N(C)C)cc2)CC1.CCOC(=O)CC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H27NO2.C17H21F3O5S/c1-4-21-18(20)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(2)3;1-2-24-16(21)11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)25-26(22,23)17(18,19)20/h9-12,14-15H,4-8,13H2,1-3H3;7-10,12-13H,2-6,11H2,1H3
InChIKeyHCIMXNKOGFEEBT-UHFFFAOYSA-N
MW683.83 g/mol
LogP8.12
Rot. Bonds11

About ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate

ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate (PubChem CID 167580396) has the molecular formula C35H48F3NO7S and a molecular weight of 683.83 g/mol. Its IUPAC name is ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
PubChem CID167580396
Molecular FormulaC35H48F3NO7S
Molecular Weight683.83 g/mol
Exact Mass683.31
IUPAC Nameethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2ccc(N(C)C)cc2)CC1.CCOC(=O)CC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H27NO2.C17H21F3O5S/c1-4-21-18(20)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(2)3;1-2-24-16(21)11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)25-26(22,23)17(18,19)20/h9-12,14-15H,4-8,13H2,1-3H3;7-10,12-13H,2-6,11H2,1H3
InChIKeyHCIMXNKOGFEEBT-UHFFFAOYSA-N
XLogP8.12
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate (CID 167580396) is ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(c2ccc(N(C)C)cc2)CC1.CCOC(=O)CC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate?
The InChIKey is HCIMXNKOGFEEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.C17H21F3O5S/c1-4-21-18(20)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(2)3;1-2-24-16(21)11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)25-26(22,23)17(18,19)20/h9-12,14-15H,4-8,13H2,1-3H3;7-10,12-13H,2-6,11H2,1H3.
What are the key properties of ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate?
ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate has a molecular weight of 683.83 g/mol, XLogP of 8.12, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate is sourced from PubChem (CID 167580396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).