1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate

C98H122F6O17S — CID 160576065

IUPAC1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate
SMILESCC[C@@H]1CCCC[C@H]1c1ccc(F)c(C(=O)O)c1.CC[C@@H]1CCCC[C@H]1c1ccc(F)c(C(=O)OC)c1.CC[C@@H]1CCCC[C@H]1c1ccc(F)cc1.COC(=O)c1cc([C@@H]2CCCC[C@H]2CO)ccc1F.COC(=O)c1cc([C@@H]2CCCC[C@H]2COS(C)(=O)=O)ccc1F.COC(=O)c1cc([C@@H]2CCCC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C22H23FO5.C16H21FO5S.C16H21FO2.C15H19FO3.C15H19FO2.C14H19F/c1-25-22(24)18-10-14(6-8-19(18)23)17-5-3-2-4-15(17)12-26-16-7-9-20-21(11-16)28-13-27-20;1-21-16(18)14-9-11(7-8-15(14)17)13-6-4-3-5-12(13)10-22-23(2,19)20;1-3-11-6-4-5-7-13(11)12-8-9-15(17)14(10-12)16(18)19-2;1-19-15(18)13-8-10(6-7-14(13)16)12-5-3-2-4-11(12)9-17;1-2-10-5-3-4-6-12(10)11-7-8-14(16)13(9-11)15(17)18;1-2-11-5-3-4-6-14(11)12-7-9-13(15)10-8-12/h6-11,15,17H,2-5,12-13H2,1H3;7-9,12-13H,3-6,10H2,1-2H3;8-11,13H,3-7H2,1-2H3;6-8,11-12,17H,2-5,9H2,1H3;7-10,12H,2-6H2,1H3,(H,17,18);7-11,14H,2-6H2,1H3/t15-,17-;12-,13-;11-,13-;11-,12-;10-,12-;11-,14-/m001011/s1
InChIKeyRBDZAYKRGHHHSC-ZRBSJVFJSA-N
MW1718.09 g/mol
LogP23.45
Rot. Bonds21

About 1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate

1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate (PubChem CID 160576065) has the molecular formula C98H122F6O17S and a molecular weight of 1718.09 g/mol. Its IUPAC name is 1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate
PubChem CID160576065
Molecular FormulaC98H122F6O17S
Molecular Weight1718.09 g/mol
Exact Mass1716.83
IUPAC Name1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate
SMILESCC[C@@H]1CCCC[C@H]1c1ccc(F)c(C(=O)O)c1.CC[C@@H]1CCCC[C@H]1c1ccc(F)c(C(=O)OC)c1.CC[C@@H]1CCCC[C@H]1c1ccc(F)cc1.COC(=O)c1cc([C@@H]2CCCC[C@H]2CO)ccc1F.COC(=O)c1cc([C@@H]2CCCC[C@H]2COS(C)(=O)=O)ccc1F.COC(=O)c1cc([C@@H]2CCCC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C22H23FO5.C16H21FO5S.C16H21FO2.C15H19FO3.C15H19FO2.C14H19F/c1-25-22(24)18-10-14(6-8-19(18)23)17-5-3-2-4-15(17)12-26-16-7-9-20-21(11-16)28-13-27-20;1-21-16(18)14-9-11(7-8-15(14)17)13-6-4-3-5-12(13)10-22-23(2,19)20;1-3-11-6-4-5-7-13(11)12-8-9-15(17)14(10-12)16(18)19-2;1-19-15(18)13-8-10(6-7-14(13)16)12-5-3-2-4-11(12)9-17;1-2-10-5-3-4-6-12(10)11-7-8-14(16)13(9-11)15(17)18;1-2-11-5-3-4-6-14(11)12-7-9-13(15)10-8-12/h6-11,15,17H,2-5,12-13H2,1H3;7-9,12-13H,3-6,10H2,1-2H3;8-11,13H,3-7H2,1-2H3;6-8,11-12,17H,2-5,9H2,1H3;7-10,12H,2-6H2,1H3,(H,17,18);7-11,14H,2-6H2,1H3/t15-,17-;12-,13-;11-,13-;11-,12-;10-,12-;11-,14-/m001011/s1
InChIKeyRBDZAYKRGHHHSC-ZRBSJVFJSA-N
XLogP23.45
TPSA233.79 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.09
LogP ≤ 523.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate?
The IUPAC name of 1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate (CID 160576065) is 1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate.
What is the SMILES notation for 1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate?
The canonical SMILES for 1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate is CC[C@@H]1CCCC[C@H]1c1ccc(F)c(C(=O)O)c1.CC[C@@H]1CCCC[C@H]1c1ccc(F)c(C(=O)OC)c1.CC[C@@H]1CCCC[C@H]1c1ccc(F)cc1.COC(=O)c1cc([C@@H]2CCCC[C@H]2CO)ccc1F.COC(=O)c1cc([C@@H]2CCCC[C@H]2COS(C)(=O)=O)ccc1F.COC(=O)c1cc([C@@H]2CCCC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of 1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate?
The InChIKey is RBDZAYKRGHHHSC-ZRBSJVFJSA-N. The full InChI is InChI=1S/C22H23FO5.C16H21FO5S.C16H21FO2.C15H19FO3.C15H19FO2.C14H19F/c1-25-22(24)18-10-14(6-8-19(18)23)17-5-3-2-4-15(17)12-26-16-7-9-20-21(11-16)28-13-27-20;1-21-16(18)14-9-11(7-8-15(14)17)13-6-4-3-5-12(13)10-22-23(2,19)20;1-3-11-6-4-5-7-13(11)12-8-9-15(17)14(10-12)16(18)19-2;1-19-15(18)13-8-10(6-7-14(13)16)12-5-3-2-4-11(12)9-17;1-2-10-5-3-4-6-12(10)11-7-8-14(16)13(9-11)15(17)18;1-2-11-5-3-4-6-14(11)12-7-9-13(15)10-8-12/h6-11,15,17H,2-5,12-13H2,1H3;7-9,12-13H,3-6,10H2,1-2H3;8-11,13H,3-7H2,1-2H3;6-8,11-12,17H,2-5,9H2,1H3;7-10,12H,2-6H2,1H3,(H,17,18);7-11,14H,2-6H2,1H3/t15-,17-;12-,13-;11-,13-;11-,12-;10-,12-;11-,14-/m001011/s1.
What are the key properties of 1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate?
1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate has a molecular weight of 1718.09 g/mol, XLogP of 23.45, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate is sourced from PubChem (CID 160576065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).