1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate

C46H69F12NO14S — CID 157348875

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCCCC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCNS(=O)(=O)C(F)(F)F.CC(O)(CCC(=O)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H19F3O2.C11H17F3O3.C10H15F3O3.C7H10F3NO4S.C5H8O2/c1-12(18,13(14,15)16)5-4-11(17)10-7-8-2-3-9(10)6-8;1-8(2)9(15)17-7-5-4-6-10(3,16)11(12,13)14;1-6(2)8(14)16-7(3)5-9(4,15)10(11,12)13;1-5(2)6(12)15-4-3-11-16(13,14)7(8,9)10;1-4(2)5(6)7-3/h8-10,18H,2-7H2,1H3;16H,1,4-7H2,2-3H3;7,15H,1,5H2,2-4H3;11H,1,3-4H2,2H3;1H2,2-3H3
InChIKeyBHHIKYNEUUXNIT-UHFFFAOYSA-N
MW1120.09 g/mol
LogP9.15
Rot. Bonds20

About 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate

1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate (PubChem CID 157348875) has the molecular formula C46H69F12NO14S and a molecular weight of 1120.09 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate
PubChem CID157348875
Molecular FormulaC46H69F12NO14S
Molecular Weight1120.09 g/mol
Exact Mass1119.42
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCCCC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCNS(=O)(=O)C(F)(F)F.CC(O)(CCC(=O)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H19F3O2.C11H17F3O3.C10H15F3O3.C7H10F3NO4S.C5H8O2/c1-12(18,13(14,15)16)5-4-11(17)10-7-8-2-3-9(10)6-8;1-8(2)9(15)17-7-5-4-6-10(3,16)11(12,13)14;1-6(2)8(14)16-7(3)5-9(4,15)10(11,12)13;1-5(2)6(12)15-4-3-11-16(13,14)7(8,9)10;1-4(2)5(6)7-3/h8-10,18H,2-7H2,1H3;16H,1,4-7H2,2-3H3;7,15H,1,5H2,2-4H3;11H,1,3-4H2,2H3;1H2,2-3H3
InChIKeyBHHIKYNEUUXNIT-UHFFFAOYSA-N
XLogP9.15
TPSA229.13 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.09
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate (CID 157348875) is 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCCCC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCNS(=O)(=O)C(F)(F)F.CC(O)(CCC(=O)C1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate?
The InChIKey is BHHIKYNEUUXNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2.C11H17F3O3.C10H15F3O3.C7H10F3NO4S.C5H8O2/c1-12(18,13(14,15)16)5-4-11(17)10-7-8-2-3-9(10)6-8;1-8(2)9(15)17-7-5-4-6-10(3,16)11(12,13)14;1-6(2)8(14)16-7(3)5-9(4,15)10(11,12)13;1-5(2)6(12)15-4-3-11-16(13,14)7(8,9)10;1-4(2)5(6)7-3/h8-10,18H,2-7H2,1H3;16H,1,4-7H2,2-3H3;7,15H,1,5H2,2-4H3;11H,1,3-4H2,2H3;1H2,2-3H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate?
1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate has a molecular weight of 1120.09 g/mol, XLogP of 9.15, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 157348875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).