benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate

C31H34FNO2 — CID 168830182

IUPACbenzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate
SMILESCCC(C)CC(CC(F)(CCC#N)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34FNO2/c1-3-25(2)22-30(27-16-9-5-10-17-27,28-18-11-6-12-19-28)24-31(32,20-13-21-33)29(34)35-23-26-14-7-4-8-15-26/h4-12,14-19,25H,3,13,20,22-24H2,1-2H3
InChIKeyHMCZLBHAXRSHCQ-UHFFFAOYSA-N
MW471.62 g/mol
LogP7.55
Rot. Bonds12

About benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate

benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate (PubChem CID 168830182) has the molecular formula C31H34FNO2 and a molecular weight of 471.62 g/mol. Its IUPAC name is benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate.

Molecular Properties

Compound Namebenzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate
PubChem CID168830182
Molecular FormulaC31H34FNO2
Molecular Weight471.62 g/mol
Exact Mass471.26
IUPAC Namebenzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate
SMILESCCC(C)CC(CC(F)(CCC#N)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34FNO2/c1-3-25(2)22-30(27-16-9-5-10-17-27,28-18-11-6-12-19-28)24-31(32,20-13-21-33)29(34)35-23-26-14-7-4-8-15-26/h4-12,14-19,25H,3,13,20,22-24H2,1-2H3
InChIKeyHMCZLBHAXRSHCQ-UHFFFAOYSA-N
XLogP7.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate?
The IUPAC name of benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate (CID 168830182) is benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate.
What is the SMILES notation for benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate?
The canonical SMILES for benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate is CCC(C)CC(CC(F)(CCC#N)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate?
The InChIKey is HMCZLBHAXRSHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO2/c1-3-25(2)22-30(27-16-9-5-10-17-27,28-18-11-6-12-19-28)24-31(32,20-13-21-33)29(34)35-23-26-14-7-4-8-15-26/h4-12,14-19,25H,3,13,20,22-24H2,1-2H3.
What are the key properties of benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate?
benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate has a molecular weight of 471.62 g/mol, XLogP of 7.55, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-cyanoethyl)-2-fluoro-6-methyl-4,4-diphenyloctanoate is sourced from PubChem (CID 168830182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).