1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane

C22H27FO — CID 19849387

IUPAC1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane
SMILESCOc1ccc(C2C=CC=CC2(F)C23CCC(C)(CC2)CC3)cc1
InChIInChI=1S/C22H27FO/c1-20-11-14-21(15-12-20,16-13-20)22(23)10-4-3-5-19(22)17-6-8-18(24-2)9-7-17/h3-10,19H,11-16H2,1-2H3
InChIKeyOHGUZSZGXKWFOQ-UHFFFAOYSA-N
MW326.46 g/mol
LogP5.97
Rot. Bonds3

About 1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane

1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane (PubChem CID 19849387) has the molecular formula C22H27FO and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane
PubChem CID19849387
Molecular FormulaC22H27FO
Molecular Weight326.46 g/mol
Exact Mass326.20
IUPAC Name1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane
SMILESCOc1ccc(C2C=CC=CC2(F)C23CCC(C)(CC2)CC3)cc1
InChIInChI=1S/C22H27FO/c1-20-11-14-21(15-12-20,16-13-20)22(23)10-4-3-5-19(22)17-6-8-18(24-2)9-7-17/h3-10,19H,11-16H2,1-2H3
InChIKeyOHGUZSZGXKWFOQ-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane with MolForge

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Related Compounds

1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane
CID 19849380
3-fluoro-2-(4-methoxyphenyl)-3-methylpiperidine
CID 84725233
1-(4,4-dimethylcyclohexyl)-4-methoxybenzene
CID 18414650
ethane;1-methoxy-4-(2,2,3-trimethylcyclopentyl)benzene
CID 143890955
1-methoxy-4-[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]benzene
CID 778703
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
1-methoxy-4-[2-(4-methoxyphenyl)-1-methyl-4-propan-2-ylcyclohexyl]benzene
CID 167011620
1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene
CID 167116983
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060
[(2R)-1-(hydroxymethyl)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 121001967
3-(4-methoxyphenyl)-1,2,2-trimethylaziridine
CID 162398178
(2S)-2-(4-methoxyphenyl)azetidine
CID 55278634

Frequently Asked Questions

What is the IUPAC name of 1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane?
The IUPAC name of 1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane (CID 19849387) is 1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane?
The canonical SMILES for 1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane is COc1ccc(C2C=CC=CC2(F)C23CCC(C)(CC2)CC3)cc1.
What is the InChIKey of 1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane?
The InChIKey is OHGUZSZGXKWFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO/c1-20-11-14-21(15-12-20,16-13-20)22(23)10-4-3-5-19(22)17-6-8-18(24-2)9-7-17/h3-10,19H,11-16H2,1-2H3.
What are the key properties of 1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane?
1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane has a molecular weight of 326.46 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-fluoro-6-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-methylbicyclo[2.2.2]octane is sourced from PubChem (CID 19849387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).