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

C28H39F — CID 19849380

IUPAC1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane
SMILESCCCCc1ccc(C2C=CC=CC2(F)C23CCC(CCCC)(CC2)CC3)cc1
InChIInChI=1S/C28H39F/c1-3-5-9-23-11-13-24(14-12-23)25-10-7-8-16-28(25,29)27-20-17-26(18-21-27,19-22-27)15-6-4-2/h7-8,10-14,16,25H,3-6,9,15,17-22H2,1-2H3
InChIKeyRXWLPMXUAZEVQG-UHFFFAOYSA-N
MW394.62 g/mol
LogP8.48
Rot. Bonds8

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

1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane (PubChem CID 19849380) has the molecular formula C28H39F and a molecular weight of 394.62 g/mol. Its IUPAC name is 1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane
PubChem CID19849380
Molecular FormulaC28H39F
Molecular Weight394.62 g/mol
Exact Mass394.30
IUPAC Name1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane
SMILESCCCCc1ccc(C2C=CC=CC2(F)C23CCC(CCCC)(CC2)CC3)cc1
InChIInChI=1S/C28H39F/c1-3-5-9-23-11-13-24(14-12-23)25-10-7-8-16-28(25,29)27-20-17-26(18-21-27,19-22-27)15-6-4-2/h7-8,10-14,16,25H,3-6,9,15,17-22H2,1-2H3
InChIKeyRXWLPMXUAZEVQG-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.62
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane with MolForge

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Related Compounds

1-butyl-4-[6-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane
CID 19849363
1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane
CID 59546145
3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane
CID 44573810
1-butyl-4-[1-(trifluoromethyl)cyclopropyl]benzene
CID 177015911
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011
3-(4-butylphenyl)pyrrolidin-2-one
CID 82127210
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene
CID 115492529
2-(4-butylphenyl)azetidine
CID 55273387
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane?
The IUPAC name of 1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane (CID 19849380) is 1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane is CCCCc1ccc(C2C=CC=CC2(F)C23CCC(CCCC)(CC2)CC3)cc1.
What is the InChIKey of 1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane?
The InChIKey is RXWLPMXUAZEVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F/c1-3-5-9-23-11-13-24(14-12-23)25-10-7-8-16-28(25,29)27-20-17-26(18-21-27,19-22-27)15-6-4-2/h7-8,10-14,16,25H,3-6,9,15,17-22H2,1-2H3.
What are the key properties of 1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane?
1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane has a molecular weight of 394.62 g/mol, XLogP of 8.48, 8 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-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane is sourced from PubChem (CID 19849380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).