(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen

C84H92F12O8 — CID 158330944

IUPAC(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
SMILESCc1c(F)cc(OC(=O)c2c(F)cc(C3CCC(C)CC3)cc2F)cc1F.Cc1c(F)cc(OC(=O)c2ccc(C3CCC(C)CC3)cc2F)cc1F.Cc1ccc(OC(=O)c2c(F)cc(C3CCC(C)CC3)cc2F)cc1.Cc1ccc(OC(=O)c2c(F)cc(C3CCC(C)CC3)cc2F)cc1F.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H20F4O2.2C21H21F3O2.C21H22F2O2.4H2/c1-11-3-5-13(6-4-11)14-7-18(24)20(19(25)8-14)21(26)27-15-9-16(22)12(2)17(23)10-15;1-12-3-6-14(7-4-12)15-9-18(23)20(19(24)10-15)21(25)26-16-8-5-13(2)17(22)11-16;1-12-3-5-14(6-4-12)15-7-8-17(20(24)9-15)21(25)26-16-10-18(22)13(2)19(23)11-16;1-13-3-7-15(8-4-13)16-11-18(22)20(19(23)12-16)21(24)25-17-9-5-14(2)6-10-17;;;;/h7-11,13H,3-6H2,1-2H3;5,8-12,14H,3-4,6-7H2,1-2H3;7-12,14H,3-6H2,1-2H3;5-6,9-13,15H,3-4,7-8H2,1-2H3;4*1H
InChIKeyGPZRDEVXQRLYOQ-UHFFFAOYSA-N
MW1457.63 g/mol
LogP24.68
Rot. Bonds12

About (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen

(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen (PubChem CID 158330944) has the molecular formula C84H92F12O8 and a molecular weight of 1457.63 g/mol. Its IUPAC name is (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen.

Molecular Properties

Compound Name(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
PubChem CID158330944
Molecular FormulaC84H92F12O8
Molecular Weight1457.63 g/mol
Exact Mass1456.66
IUPAC Name(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
SMILESCc1c(F)cc(OC(=O)c2c(F)cc(C3CCC(C)CC3)cc2F)cc1F.Cc1c(F)cc(OC(=O)c2ccc(C3CCC(C)CC3)cc2F)cc1F.Cc1ccc(OC(=O)c2c(F)cc(C3CCC(C)CC3)cc2F)cc1.Cc1ccc(OC(=O)c2c(F)cc(C3CCC(C)CC3)cc2F)cc1F.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H20F4O2.2C21H21F3O2.C21H22F2O2.4H2/c1-11-3-5-13(6-4-11)14-7-18(24)20(19(25)8-14)21(26)27-15-9-16(22)12(2)17(23)10-15;1-12-3-6-14(7-4-12)15-9-18(23)20(19(24)10-15)21(25)26-16-8-5-13(2)17(22)11-16;1-12-3-5-14(6-4-12)15-7-8-17(20(24)9-15)21(25)26-16-10-18(22)13(2)19(23)11-16;1-13-3-7-15(8-4-13)16-11-18(22)20(19(23)12-16)21(24)25-17-9-5-14(2)6-10-17;;;;/h7-11,13H,3-6H2,1-2H3;5,8-12,14H,3-4,6-7H2,1-2H3;7-12,14H,3-6H2,1-2H3;5-6,9-13,15H,3-4,7-8H2,1-2H3;4*1H
InChIKeyGPZRDEVXQRLYOQ-UHFFFAOYSA-N
XLogP24.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001457.63
LogP ≤ 524.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen?
The IUPAC name of (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen (CID 158330944) is (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen.
What is the SMILES notation for (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen?
The canonical SMILES for (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen is Cc1c(F)cc(OC(=O)c2c(F)cc(C3CCC(C)CC3)cc2F)cc1F.Cc1c(F)cc(OC(=O)c2ccc(C3CCC(C)CC3)cc2F)cc1F.Cc1ccc(OC(=O)c2c(F)cc(C3CCC(C)CC3)cc2F)cc1.Cc1ccc(OC(=O)c2c(F)cc(C3CCC(C)CC3)cc2F)cc1F.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen?
The InChIKey is GPZRDEVXQRLYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O2.2C21H21F3O2.C21H22F2O2.4H2/c1-11-3-5-13(6-4-11)14-7-18(24)20(19(25)8-14)21(26)27-15-9-16(22)12(2)17(23)10-15;1-12-3-6-14(7-4-12)15-9-18(23)20(19(24)10-15)21(25)26-16-8-5-13(2)17(22)11-16;1-12-3-5-14(6-4-12)15-7-8-17(20(24)9-15)21(25)26-16-10-18(22)13(2)19(23)11-16;1-13-3-7-15(8-4-13)16-11-18(22)20(19(23)12-16)21(24)25-17-9-5-14(2)6-10-17;;;;/h7-11,13H,3-6H2,1-2H3;5,8-12,14H,3-4,6-7H2,1-2H3;7-12,14H,3-6H2,1-2H3;5-6,9-13,15H,3-4,7-8H2,1-2H3;4*1H.
What are the key properties of (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen?
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen has a molecular weight of 1457.63 g/mol, XLogP of 24.68, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen is sourced from PubChem (CID 158330944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).