1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate

C53H64F6O4 — CID 91124048

IUPAC1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate
SMILESCCc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1F.CCc1ccc(OC(=O)C2CCC(C)CC2)c(F)c1F.CCc1ccc(OC(=O)c2ccc(C)cc2)c(F)c1F
InChIInChI=1S/C21H30F2.C16H20F2O2.C16H14F2O2/c1-3-15-12-13-19(21(23)20(15)22)18-10-8-17(9-11-18)16-6-4-14(2)5-7-16;2*1-3-11-8-9-13(15(18)14(11)17)20-16(19)12-6-4-10(2)5-7-12/h12-14,16-18H,3-11H2,1-2H3;8-10,12H,3-7H2,1-2H3;4-9H,3H2,1-2H3
InChIKeyLCZMNFXEFONQKI-UHFFFAOYSA-N
MW879.08 g/mol
LogP14.94
Rot. Bonds9

About 1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate

1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate (PubChem CID 91124048) has the molecular formula C53H64F6O4 and a molecular weight of 879.08 g/mol. Its IUPAC name is 1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate
PubChem CID91124048
Molecular FormulaC53H64F6O4
Molecular Weight879.08 g/mol
Exact Mass878.47
IUPAC Name1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate
SMILESCCc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1F.CCc1ccc(OC(=O)C2CCC(C)CC2)c(F)c1F.CCc1ccc(OC(=O)c2ccc(C)cc2)c(F)c1F
InChIInChI=1S/C21H30F2.C16H20F2O2.C16H14F2O2/c1-3-15-12-13-19(21(23)20(15)22)18-10-8-17(9-11-18)16-6-4-14(2)5-7-16;2*1-3-11-8-9-13(15(18)14(11)17)20-16(19)12-6-4-10(2)5-7-12/h12-14,16-18H,3-11H2,1-2H3;8-10,12H,3-7H2,1-2H3;4-9H,3H2,1-2H3
InChIKeyLCZMNFXEFONQKI-UHFFFAOYSA-N
XLogP14.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.08
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate 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 1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of 1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate (CID 91124048) is 1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for 1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate is CCc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1F.CCc1ccc(OC(=O)C2CCC(C)CC2)c(F)c1F.CCc1ccc(OC(=O)c2ccc(C)cc2)c(F)c1F.
What is the InChIKey of 1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is LCZMNFXEFONQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2.C16H20F2O2.C16H14F2O2/c1-3-15-12-13-19(21(23)20(15)22)18-10-8-17(9-11-18)16-6-4-14(2)5-7-16;2*1-3-11-8-9-13(15(18)14(11)17)20-16(19)12-6-4-10(2)5-7-12/h12-14,16-18H,3-11H2,1-2H3;8-10,12H,3-7H2,1-2H3;4-9H,3H2,1-2H3.
What are the key properties of 1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate?
1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 879.08 g/mol, XLogP of 14.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 91124048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).