[5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate

C65H84F8O9 — CID 158251798

IUPAC[5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1CCCCO1.Cc1ccc(C23CC4CC(CC(OC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc(C2CCC(OC(=O)C(C)(F)F)CC2)cc1.Cc1ccc(C2CCCC3C(OC(=O)C(C)(F)F)CCCC23)cc1
InChIInChI=1S/C20H24F2O2.C20H26F2O2.C16H20F2O2.C9H14F2O3/c1-13-3-5-16(6-4-13)19-8-14-7-15(9-19)11-20(10-14,12-19)24-17(23)18(2,21)22;1-13-9-11-14(12-10-13)15-5-3-7-17-16(15)6-4-8-18(17)24-19(23)20(2,21)22;1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)20-15(19)16(2,17)18;1-9(10,11)8(12)14-6-7-4-2-3-5-13-7/h3-6,14-15H,7-12H2,1-2H3;9-12,15-18H,3-8H2,1-2H3;3-6,13-14H,7-10H2,1-2H3;7H,2-6H2,1H3
InChIKeyGGUOJCFQLMQREB-UHFFFAOYSA-N
MW1161.36 g/mol
LogP16.00
Rot. Bonds12

About [5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate

[5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate (PubChem CID 158251798) has the molecular formula C65H84F8O9 and a molecular weight of 1161.36 g/mol. Its IUPAC name is [5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate
PubChem CID158251798
Molecular FormulaC65H84F8O9
Molecular Weight1161.36 g/mol
Exact Mass1160.60
IUPAC Name[5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1CCCCO1.Cc1ccc(C23CC4CC(CC(OC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc(C2CCC(OC(=O)C(C)(F)F)CC2)cc1.Cc1ccc(C2CCCC3C(OC(=O)C(C)(F)F)CCCC23)cc1
InChIInChI=1S/C20H24F2O2.C20H26F2O2.C16H20F2O2.C9H14F2O3/c1-13-3-5-16(6-4-13)19-8-14-7-15(9-19)11-20(10-14,12-19)24-17(23)18(2,21)22;1-13-9-11-14(12-10-13)15-5-3-7-17-16(15)6-4-8-18(17)24-19(23)20(2,21)22;1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)20-15(19)16(2,17)18;1-9(10,11)8(12)14-6-7-4-2-3-5-13-7/h3-6,14-15H,7-12H2,1-2H3;9-12,15-18H,3-8H2,1-2H3;3-6,13-14H,7-10H2,1-2H3;7H,2-6H2,1H3
InChIKeyGGUOJCFQLMQREB-UHFFFAOYSA-N
XLogP16.00
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.36
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate?
The IUPAC name of [5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate (CID 158251798) is [5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate.
What is the SMILES notation for [5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate?
The canonical SMILES for [5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC1CCCCO1.Cc1ccc(C23CC4CC(CC(OC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc(C2CCC(OC(=O)C(C)(F)F)CC2)cc1.Cc1ccc(C2CCCC3C(OC(=O)C(C)(F)F)CCCC23)cc1.
What is the InChIKey of [5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate?
The InChIKey is GGUOJCFQLMQREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2O2.C20H26F2O2.C16H20F2O2.C9H14F2O3/c1-13-3-5-16(6-4-13)19-8-14-7-15(9-19)11-20(10-14,12-19)24-17(23)18(2,21)22;1-13-9-11-14(12-10-13)15-5-3-7-17-16(15)6-4-8-18(17)24-19(23)20(2,21)22;1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)20-15(19)16(2,17)18;1-9(10,11)8(12)14-6-7-4-2-3-5-13-7/h3-6,14-15H,7-12H2,1-2H3;9-12,15-18H,3-8H2,1-2H3;3-6,13-14H,7-10H2,1-2H3;7H,2-6H2,1H3.
What are the key properties of [5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate?
[5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate has a molecular weight of 1161.36 g/mol, XLogP of 16.00, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate is sourced from PubChem (CID 158251798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).