1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane

C26H35F — CID 19849363

IUPAC1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane
SMILESCCCCC12CCC(C3(F)C=CC=CC3c3ccc(CC)cc3)(CC1)CC2
InChIInChI=1S/C26H35F/c1-3-5-13-24-15-18-25(19-16-24,20-17-24)26(27)14-7-6-8-23(26)22-11-9-21(4-2)10-12-22/h6-12,14,23H,3-5,13,15-20H2,1-2H3
InChIKeyAPALSOIYWQPOFE-UHFFFAOYSA-N
MW366.56 g/mol
LogP7.70
Rot. Bonds6

About 1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane

1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane (PubChem CID 19849363) has the molecular formula C26H35F and a molecular weight of 366.56 g/mol. Its IUPAC name is 1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane
PubChem CID19849363
Molecular FormulaC26H35F
Molecular Weight366.56 g/mol
Exact Mass366.27
IUPAC Name1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane
SMILESCCCCC12CCC(C3(F)C=CC=CC3c3ccc(CC)cc3)(CC1)CC2
InChIInChI=1S/C26H35F/c1-3-5-13-24-15-18-25(19-16-24,20-17-24)26(27)14-7-6-8-23(26)22-11-9-21(4-2)10-12-22/h6-12,14,23H,3-5,13,15-20H2,1-2H3
InChIKeyAPALSOIYWQPOFE-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.56
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane?
The IUPAC name of 1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane (CID 19849363) is 1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane is CCCCC12CCC(C3(F)C=CC=CC3c3ccc(CC)cc3)(CC1)CC2.
What is the InChIKey of 1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane?
The InChIKey is APALSOIYWQPOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F/c1-3-5-13-24-15-18-25(19-16-24,20-17-24)26(27)14-7-6-8-23(26)22-11-9-21(4-2)10-12-22/h6-12,14,23H,3-5,13,15-20H2,1-2H3.
What are the key properties of 1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane?
1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane has a molecular weight of 366.56 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane is sourced from PubChem (CID 19849363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).