3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate

C146H165F37I2O57-18 — CID 165009425

IUPAC3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate
SMILESCC(C)(C)C(O)C(F)(F)C(=O)[O-].CC(C)(O)C(F)(F)C(=O)[O-].CC(C)C(C)(O)C(F)(F)C(=O)[O-].CC(C)C(O)C(F)(F)C(=O)[O-].CC(C)CC(O)C(F)(F)C(=O)[O-].CCC(O)(CC)C(F)(F)C(=O)[O-].CCC(O)C(F)(F)C(=O)[O-].CCCCC(O)C(F)(F)C(=O)[O-].O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C1CCCC1.O=C([O-])C(F)(F)C(O)C1CCCCC1.O=C([O-])C(F)(F)C(O)c1ccc(F)cc1.O=C([O-])C(F)(F)C(O)c1ccc(I)cc1.O=C([O-])C(F)(F)C(O)c1ccc(O)c(I)c1.O=C([O-])C(F)(F)C(O)c1ccc(O)cc1.O=C([O-])C(F)(F)C(O)c1cccc2ccccc12.O=C([O-])C(F)(F)C(O)c1ccccc1.O=C([O-])C(F)(F)C(O)c1ccco1
InChIInChI=1S/C13H18F2O3.C13H10F2O3.C9H7F3O3.C9H7F2IO4.C9H7F2IO3.C9H8F2O4.C9H14F2O3.C9H8F2O3.C8H12F2O3.C7H6F2O4.5C7H12F2O3.C6H10F2O3.2C5H8F2O3/c14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;14-13(15,12(17)18)11(16)10-7-3-5-8-4-1-2-6-9(8)10;10-6-3-1-5(2-4-6)7(13)9(11,12)8(14)15;10-9(11,8(15)16)7(14)4-1-2-6(13)5(12)3-4;2*10-9(11,8(14)15)7(13)5-1-3-6(12)4-2-5;2*10-9(11,8(13)14)7(12)6-4-2-1-3-5-6;9-8(10,7(12)13)6(11)5-3-1-2-4-5;8-7(9,6(11)12)5(10)4-2-1-3-13-4;1-6(2,3)4(10)7(8,9)5(11)12;1-4(2)6(3,12)7(8,9)5(10)11;1-4(2)3-5(10)7(8,9)6(11)12;1-3-6(12,4-2)7(8,9)5(10)11;1-2-3-4-5(10)7(8,9)6(11)12;1-3(2)4(9)6(7,8)5(10)11;1-4(2,10)5(6,7)3(8)9;1-2-3(8)5(6,7)4(9)10/h7-10,16H,1-6H2,(H,17,18);1-7,11,16H,(H,17,18);1-4,7,13H,(H,14,15);1-3,7,13-14H,(H,15,16);1-4,7,13H,(H,14,15);1-4,7,12-13H,(H,14,15);6-7,12H,1-5H2,(H,13,14);1-5,7,12H,(H,13,14);5-6,11H,1-4H2,(H,12,13);1-3,5,10H,(H,11,12);4,10H,1-3H3,(H,11,12);4,12H,1-3H3,(H,10,11);4-5,10H,3H2,1-2H3,(H,11,12);12H,3-4H2,1-2H3,(H,10,11);5,10H,2-4H2,1H3,(H,11,12);3-4,9H,1-2H3,(H,10,11);10H,1-2H3,(H,8,9);3,8H,2H2,1H3,(H,9,10)/p-18
InChIKeyJLTRFFWKFGANQZ-UHFFFAOYSA-A
MW3788.60 g/mol
LogP0.28
Rot. Bonds56

About 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate

3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate (PubChem CID 165009425) has the molecular formula C146H165F37I2O57-18 and a molecular weight of 3788.60 g/mol. Its IUPAC name is 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate.

Molecular Properties

Compound Name3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate
PubChem CID165009425
Molecular FormulaC146H165F37I2O57-18
Molecular Weight3788.60 g/mol
Exact Mass3786.76
IUPAC Name3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate
SMILESCC(C)(C)C(O)C(F)(F)C(=O)[O-].CC(C)(O)C(F)(F)C(=O)[O-].CC(C)C(C)(O)C(F)(F)C(=O)[O-].CC(C)C(O)C(F)(F)C(=O)[O-].CC(C)CC(O)C(F)(F)C(=O)[O-].CCC(O)(CC)C(F)(F)C(=O)[O-].CCC(O)C(F)(F)C(=O)[O-].CCCCC(O)C(F)(F)C(=O)[O-].O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C1CCCC1.O=C([O-])C(F)(F)C(O)C1CCCCC1.O=C([O-])C(F)(F)C(O)c1ccc(F)cc1.O=C([O-])C(F)(F)C(O)c1ccc(I)cc1.O=C([O-])C(F)(F)C(O)c1ccc(O)c(I)c1.O=C([O-])C(F)(F)C(O)c1ccc(O)cc1.O=C([O-])C(F)(F)C(O)c1cccc2ccccc12.O=C([O-])C(F)(F)C(O)c1ccccc1.O=C([O-])C(F)(F)C(O)c1ccco1
InChIInChI=1S/C13H18F2O3.C13H10F2O3.C9H7F3O3.C9H7F2IO4.C9H7F2IO3.C9H8F2O4.C9H14F2O3.C9H8F2O3.C8H12F2O3.C7H6F2O4.5C7H12F2O3.C6H10F2O3.2C5H8F2O3/c14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;14-13(15,12(17)18)11(16)10-7-3-5-8-4-1-2-6-9(8)10;10-6-3-1-5(2-4-6)7(13)9(11,12)8(14)15;10-9(11,8(15)16)7(14)4-1-2-6(13)5(12)3-4;2*10-9(11,8(14)15)7(13)5-1-3-6(12)4-2-5;2*10-9(11,8(13)14)7(12)6-4-2-1-3-5-6;9-8(10,7(12)13)6(11)5-3-1-2-4-5;8-7(9,6(11)12)5(10)4-2-1-3-13-4;1-6(2,3)4(10)7(8,9)5(11)12;1-4(2)6(3,12)7(8,9)5(10)11;1-4(2)3-5(10)7(8,9)6(11)12;1-3-6(12,4-2)7(8,9)5(10)11;1-2-3-4-5(10)7(8,9)6(11)12;1-3(2)4(9)6(7,8)5(10)11;1-4(2,10)5(6,7)3(8)9;1-2-3(8)5(6,7)4(9)10/h7-10,16H,1-6H2,(H,17,18);1-7,11,16H,(H,17,18);1-4,7,13H,(H,14,15);1-3,7,13-14H,(H,15,16);1-4,7,13H,(H,14,15);1-4,7,12-13H,(H,14,15);6-7,12H,1-5H2,(H,13,14);1-5,7,12H,(H,13,14);5-6,11H,1-4H2,(H,12,13);1-3,5,10H,(H,11,12);4,10H,1-3H3,(H,11,12);4,12H,1-3H3,(H,10,11);4-5,10H,3H2,1-2H3,(H,11,12);12H,3-4H2,1-2H3,(H,10,11);5,10H,2-4H2,1H3,(H,11,12);3-4,9H,1-2H3,(H,10,11);10H,1-2H3,(H,8,9);3,8H,2H2,1H3,(H,9,10)/p-18
InChIKeyJLTRFFWKFGANQZ-UHFFFAOYSA-A
XLogP0.28
TPSA1140.08 Ų
H-Bond Donors20
H-Bond Acceptors57
Rotatable Bonds56
Heavy Atoms242
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003788.60
LogP ≤ 50.28
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1057

Analyze 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate 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 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate?
The IUPAC name of 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate (CID 165009425) is 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate.
What is the SMILES notation for 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate?
The canonical SMILES for 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate is CC(C)(C)C(O)C(F)(F)C(=O)[O-].CC(C)(O)C(F)(F)C(=O)[O-].CC(C)C(C)(O)C(F)(F)C(=O)[O-].CC(C)C(O)C(F)(F)C(=O)[O-].CC(C)CC(O)C(F)(F)C(=O)[O-].CCC(O)(CC)C(F)(F)C(=O)[O-].CCC(O)C(F)(F)C(=O)[O-].CCCCC(O)C(F)(F)C(=O)[O-].O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C1CCCC1.O=C([O-])C(F)(F)C(O)C1CCCCC1.O=C([O-])C(F)(F)C(O)c1ccc(F)cc1.O=C([O-])C(F)(F)C(O)c1ccc(I)cc1.O=C([O-])C(F)(F)C(O)c1ccc(O)c(I)c1.O=C([O-])C(F)(F)C(O)c1ccc(O)cc1.O=C([O-])C(F)(F)C(O)c1cccc2ccccc12.O=C([O-])C(F)(F)C(O)c1ccccc1.O=C([O-])C(F)(F)C(O)c1ccco1.
What is the InChIKey of 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate?
The InChIKey is JLTRFFWKFGANQZ-UHFFFAOYSA-A. The full InChI is InChI=1S/C13H18F2O3.C13H10F2O3.C9H7F3O3.C9H7F2IO4.C9H7F2IO3.C9H8F2O4.C9H14F2O3.C9H8F2O3.C8H12F2O3.C7H6F2O4.5C7H12F2O3.C6H10F2O3.2C5H8F2O3/c14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;14-13(15,12(17)18)11(16)10-7-3-5-8-4-1-2-6-9(8)10;10-6-3-1-5(2-4-6)7(13)9(11,12)8(14)15;10-9(11,8(15)16)7(14)4-1-2-6(13)5(12)3-4;2*10-9(11,8(14)15)7(13)5-1-3-6(12)4-2-5;2*10-9(11,8(13)14)7(12)6-4-2-1-3-5-6;9-8(10,7(12)13)6(11)5-3-1-2-4-5;8-7(9,6(11)12)5(10)4-2-1-3-13-4;1-6(2,3)4(10)7(8,9)5(11)12;1-4(2)6(3,12)7(8,9)5(10)11;1-4(2)3-5(10)7(8,9)6(11)12;1-3-6(12,4-2)7(8,9)5(10)11;1-2-3-4-5(10)7(8,9)6(11)12;1-3(2)4(9)6(7,8)5(10)11;1-4(2,10)5(6,7)3(8)9;1-2-3(8)5(6,7)4(9)10/h7-10,16H,1-6H2,(H,17,18);1-7,11,16H,(H,17,18);1-4,7,13H,(H,14,15);1-3,7,13-14H,(H,15,16);1-4,7,13H,(H,14,15);1-4,7,12-13H,(H,14,15);6-7,12H,1-5H2,(H,13,14);1-5,7,12H,(H,13,14);5-6,11H,1-4H2,(H,12,13);1-3,5,10H,(H,11,12);4,10H,1-3H3,(H,11,12);4,12H,1-3H3,(H,10,11);4-5,10H,3H2,1-2H3,(H,11,12);12H,3-4H2,1-2H3,(H,10,11);5,10H,2-4H2,1H3,(H,11,12);3-4,9H,1-2H3,(H,10,11);10H,1-2H3,(H,8,9);3,8H,2H2,1H3,(H,9,10)/p-18.
What are the key properties of 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate?
3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate has a molecular weight of 3788.60 g/mol, XLogP of 0.28, 56 rotatable bonds, 20 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate;3-cyclopentyl-2,2-difluoro-3-hydroxypropanoate;2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-hydroxypropanoate;2,2-difluoro-3-hydroxy-3,4-dimethylpentanoate;2,2-difluoro-3-hydroxy-4,4-dimethylpentanoate;2,2-difluoro-3-hydroxyheptanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-hydroxy-3-(4-iodophenyl)propanoate;2,2-difluoro-3-hydroxy-3-methylbutanoate;2,2-difluoro-3-hydroxy-5-methylhexanoate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,2-difluoro-3-hydroxy-3-naphthalen-1-ylpropanoate;2,2-difluoro-3-hydroxypentanoate;2,2-difluoro-3-hydroxy-3-phenylpropanoate;3-ethyl-2,2-difluoro-3-hydroxypentanoate is sourced from PubChem (CID 165009425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).