propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate

C23H39FO2 — CID 18605237

IUPACpropyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate
SMILESCCCOC(=O)C1CCC(CC(F)C23CCC(CCC)(CC2)CC3)CC1
InChIInChI=1S/C23H39FO2/c1-3-9-22-10-13-23(14-11-22,15-12-22)20(24)17-18-5-7-19(8-6-18)21(25)26-16-4-2/h18-20H,3-17H2,1-2H3
InChIKeyYWDCRGACUJTTLF-UHFFFAOYSA-N
MW366.56 g/mol
LogP6.61
Rot. Bonds8

About propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate

propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate (PubChem CID 18605237) has the molecular formula C23H39FO2 and a molecular weight of 366.56 g/mol. Its IUPAC name is propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate
PubChem CID18605237
Molecular FormulaC23H39FO2
Molecular Weight366.56 g/mol
Exact Mass366.29
IUPAC Namepropyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate
SMILESCCCOC(=O)C1CCC(CC(F)C23CCC(CCC)(CC2)CC3)CC1
InChIInChI=1S/C23H39FO2/c1-3-9-22-10-13-23(14-11-22,15-12-22)20(24)17-18-5-7-19(8-6-18)21(25)26-16-4-2/h18-20H,3-17H2,1-2H3
InChIKeyYWDCRGACUJTTLF-UHFFFAOYSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.56
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate?
The IUPAC name of propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate (CID 18605237) is propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate is CCCOC(=O)C1CCC(CC(F)C23CCC(CCC)(CC2)CC3)CC1.
What is the InChIKey of propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate?
The InChIKey is YWDCRGACUJTTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FO2/c1-3-9-22-10-13-23(14-11-22,15-12-22)20(24)17-18-5-7-19(8-6-18)21(25)26-16-4-2/h18-20H,3-17H2,1-2H3.
What are the key properties of propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate?
propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate has a molecular weight of 366.56 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18605237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).