5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene

C21H33FO — CID 150567427

IUPAC5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene
SMILESCCC1CCC(C2CCC(C3(OC)C=CC=CC3F)CC2)CC1
InChIInChI=1S/C21H33FO/c1-3-16-7-9-17(10-8-16)18-11-13-19(14-12-18)21(23-2)15-5-4-6-20(21)22/h4-6,15-20H,3,7-14H2,1-2H3
InChIKeyILCUAWFJYGVNKQ-UHFFFAOYSA-N
MW320.49 g/mol
LogP5.86
Rot. Bonds4

About 5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene

5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene (PubChem CID 150567427) has the molecular formula C21H33FO and a molecular weight of 320.49 g/mol. Its IUPAC name is 5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene
PubChem CID150567427
Molecular FormulaC21H33FO
Molecular Weight320.49 g/mol
Exact Mass320.25
IUPAC Name5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene
SMILESCCC1CCC(C2CCC(C3(OC)C=CC=CC3F)CC2)CC1
InChIInChI=1S/C21H33FO/c1-3-16-7-9-17(10-8-16)18-11-13-19(14-12-18)21(23-2)15-5-4-6-20(21)22/h4-6,15-20H,3,7-14H2,1-2H3
InChIKeyILCUAWFJYGVNKQ-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20599971
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
2-Fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]penta-2,4-dienenitrile
CID 53828387
5-[4-(4-Butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 54033931
2-Fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
CID 54380163
6-Fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67589298
5-[4-(5-Fluoropent-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67590185
2-Ethyl-5-[4-(4-propylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67823550
2-Ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67823799
6-[4-[2-(4-Ethoxy-3-fluorocyclohex-2-en-1-yl)ethyl]cyclohexyl]-1,2-difluoro-3-(4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
CID 68362718
6-[4-[2-(4-Ethoxy-3-fluorocyclohex-2-en-1-yl)ethyl]cyclohexyl]-1,2-difluoro-3-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 68362726

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene (CID 150567427) is 5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene is CCC1CCC(C2CCC(C3(OC)C=CC=CC3F)CC2)CC1.
What is the InChIKey of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene?
The InChIKey is ILCUAWFJYGVNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FO/c1-3-16-7-9-17(10-8-16)18-11-13-19(14-12-18)21(23-2)15-5-4-6-20(21)22/h4-6,15-20H,3,7-14H2,1-2H3.
What are the key properties of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene?
5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene has a molecular weight of 320.49 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethylcyclohexyl)cyclohexyl]-6-fluoro-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 150567427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).