(1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate

C36H39F3O2 — CID 88515477

IUPAC(1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate
SMILESCCCCCCCC1CCC(c2ccc(C(=O)OC(c3c4ccccc4cc4ccccc34)C(F)(F)F)cc2)CC1
InChIInChI=1S/C36H39F3O2/c1-2-3-4-5-6-11-25-16-18-26(19-17-25)27-20-22-28(23-21-27)35(40)41-34(36(37,38)39)33-31-14-9-7-12-29(31)24-30-13-8-10-15-32(30)33/h7-10,12-15,20-26,34H,2-6,11,16-19H2,1H3
InChIKeyPPOIYLOVKFWNMN-UHFFFAOYSA-N
MW560.70 g/mol
LogP11.09
Rot. Bonds10

About (1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate

(1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate (PubChem CID 88515477) has the molecular formula C36H39F3O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is (1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate.

Molecular Properties

Compound Name(1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate
PubChem CID88515477
Molecular FormulaC36H39F3O2
Molecular Weight560.70 g/mol
Exact Mass560.29
IUPAC Name(1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate
SMILESCCCCCCCC1CCC(c2ccc(C(=O)OC(c3c4ccccc4cc4ccccc34)C(F)(F)F)cc2)CC1
InChIInChI=1S/C36H39F3O2/c1-2-3-4-5-6-11-25-16-18-26(19-17-25)27-20-22-28(23-21-27)35(40)41-34(36(37,38)39)33-31-14-9-7-12-29(31)24-30-13-8-10-15-32(30)33/h7-10,12-15,20-26,34H,2-6,11,16-19H2,1H3
InChIKeyPPOIYLOVKFWNMN-UHFFFAOYSA-N
XLogP11.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate?
The IUPAC name of (1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate (CID 88515477) is (1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate.
What is the SMILES notation for (1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate?
The canonical SMILES for (1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate is CCCCCCCC1CCC(c2ccc(C(=O)OC(c3c4ccccc4cc4ccccc34)C(F)(F)F)cc2)CC1.
What is the InChIKey of (1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate?
The InChIKey is PPOIYLOVKFWNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3O2/c1-2-3-4-5-6-11-25-16-18-26(19-17-25)27-20-22-28(23-21-27)35(40)41-34(36(37,38)39)33-31-14-9-7-12-29(31)24-30-13-8-10-15-32(30)33/h7-10,12-15,20-26,34H,2-6,11,16-19H2,1H3.
What are the key properties of (1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate?
(1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate has a molecular weight of 560.70 g/mol, XLogP of 11.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-heptylcyclohexyl)benzoate is sourced from PubChem (CID 88515477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).