(3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C184H194F18N4O18 — CID 157357893

About (3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

(3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 157357893) has the molecular formula C184H194F18N4O18 and a molecular weight of 3091.55 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
• PubChem CID: 157357893
• Molecular Formula: C184H194F18N4O18
• Molecular Weight: 3091.55 g/mol
• Exact Mass: 3089.41
• IUPAC Name: (3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
• SMILES: CC1CCC(C(=O)Oc2ccc(F)c(F)c2)CC1.CC1CCC(C(=O)Oc2ccc(F)cc2)CC1.CC1CCC(C2CCC(C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(C(=O)Oc3ccc(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(C(=O)Oc3ccc(F)cc3)CC2)CC1.CC1CCC(c2ccc(C(=O)Oc3ccc(F)c(F)c3)cc2)CC1.CC1CCC(c2ccc(C(=O)Oc3ccc(F)cc3)cc2)CC1.Cc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1.Cc1ccc(C(=O)Oc2ccc(F)cc2)cc1.Cc1cnc(-c2ccc(-c3ccc(F)cc3)cc2)nc1.Cc1cnc(-c2ccc(F)c(F)c2)nc1
• InChI: InChI=1S/C20H25F3O2.C20H26F2O2.C20H20F2O2.C20H27FO2.C20H21FO2.C17H13FN2.C14H16F2O2.C14H10F2O2.C14H17FO2.C14H11FO2.C11H8F2N2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24)25-16-10-17(21)19(23)18(22)11-16;2*1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23)24-17-10-11-18(21)19(22)12-17;2*1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20(22)23-19-12-10-18(21)11-13-19;1-12-10-19-17(20-11-12)15-4-2-13(3-5-15)14-6-8-16(18)9-7-14;2*1-9-2-4-10(5-3-9)14(17)18-11-6-7-12(15)13(16)8-11;2*1-10-2-4-11(5-3-10)14(16)17-13-8-6-12(15)7-9-13;1-7-5-14-11(15-6-7)8-2-3-9(12)10(13)4-8/h10-15H,2-9H2,1H3;10-16H,2-9H2,1H3;6-14H,2-5H2,1H3;10-17H,2-9H2,1H3;6-15H,2-5H2,1H3;2-11H,1H3;6-10H,2-5H2,1H3;2-8H,1H3;6-11H,2-5H2,1H3;2-9H,1H3;2-6H,1H3
• InChIKey: BIHMJGZSFJMYET-UHFFFAOYSA-N
• XLogP: 48.41
• TPSA: 288.26 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3091.55
LogP ≤ 5	48.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?

The IUPAC name of (3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 157357893) is (3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

What is the SMILES notation for (3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?

The canonical SMILES for (3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is CC1CCC(C(=O)Oc2ccc(F)c(F)c2)CC1.CC1CCC(C(=O)Oc2ccc(F)cc2)CC1.CC1CCC(C2CCC(C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(C(=O)Oc3ccc(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(C(=O)Oc3ccc(F)cc3)CC2)CC1.CC1CCC(c2ccc(C(=O)Oc3ccc(F)c(F)c3)cc2)CC1.CC1CCC(c2ccc(C(=O)Oc3ccc(F)cc3)cc2)CC1.Cc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1.Cc1ccc(C(=O)Oc2ccc(F)cc2)cc1.Cc1cnc(-c2ccc(-c3ccc(F)cc3)cc2)nc1.Cc1cnc(-c2ccc(F)c(F)c2)nc1.

What is the InChIKey of (3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?

The InChIKey is BIHMJGZSFJMYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O2.C20H26F2O2.C20H20F2O2.C20H27FO2.C20H21FO2.C17H13FN2.C14H16F2O2.C14H10F2O2.C14H17FO2.C14H11FO2.C11H8F2N2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24)25-16-10-17(21)19(23)18(22)11-16;2*1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23)24-17-10-11-18(21)19(22)12-17;2*1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20(22)23-19-12-10-18(21)11-13-19;1-12-10-19-17(20-11-12)15-4-2-13(3-5-15)14-6-8-16(18)9-7-14;2*1-9-2-4-10(5-3-9)14(17)18-11-6-7-12(15)13(16)8-11;2*1-10-2-4-11(5-3-10)14(16)17-13-8-6-12(15)7-9-13;1-7-5-14-11(15-6-7)8-2-3-9(12)10(13)4-8/h10-15H,2-9H2,1H3;10-16H,2-9H2,1H3;6-14H,2-5H2,1H3;10-17H,2-9H2,1H3;6-15H,2-5H2,1H3;2-11H,1H3;6-10H,2-5H2,1H3;2-8H,1H3;6-11H,2-5H2,1H3;2-9H,1H3;2-6H,1H3.

What are the key properties of (3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?

(3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 3091.55 g/mol, XLogP of 48.41, 26 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 157357893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).