2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene

C21H32F2O — CID 130282214

IUPAC2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
SMILESCCOC1=C(F)C(F)C(C2CCC(C3CCC(C)CC3)CC2)C=C1
InChIInChI=1S/C21H32F2O/c1-3-24-19-13-12-18(20(22)21(19)23)17-10-8-16(9-11-17)15-6-4-14(2)5-7-15/h12-18,20H,3-11H2,1-2H3
InChIKeyRPYDZOUFBNUYII-UHFFFAOYSA-N
MW338.48 g/mol
LogP6.36
Rot. Bonds4

About 2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene

2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene (PubChem CID 130282214) has the molecular formula C21H32F2O and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
PubChem CID130282214
Molecular FormulaC21H32F2O
Molecular Weight338.48 g/mol
Exact Mass338.24
IUPAC Name2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
SMILESCCOC1=C(F)C(F)C(C2CCC(C3CCC(C)CC3)CC2)C=C1
InChIInChI=1S/C21H32F2O/c1-3-24-19-13-12-18(20(22)21(19)23)17-10-8-16(9-11-17)15-6-4-14(2)5-7-15/h12-18,20H,3-11H2,1-2H3
InChIKeyRPYDZOUFBNUYII-UHFFFAOYSA-N
XLogP6.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-Heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56612566
2-(4-Octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56624612
5-(4-Ethenylcyclohexyl)-1,6-difluoro-2-methoxycyclohexa-1,3-diene
CID 66612983
2-[4-(4-Ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865238
2-[4-(4-Pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865413
2-[4-(4-Butylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865672
2-[4-(4-Propylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865828
2-[4-(4-Hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865831
2-[4-(4-Octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67866032
3-[4-[4-(4-Ethenylcyclohexyl)-2,3-difluorocyclohex-2-en-1-yl]cyclohexyl]-6-ethoxy-1,2-difluorocyclohexa-1,3-diene
CID 68361590
3-[[4-(4-Ethyl-2,3-difluorocyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluoro-6-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 68361800
3-[2-[4-(5,6-Difluoro-4-methoxycyclohexa-1,5-dien-1-yl)cyclohexyl]ethyl]-6-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2-difluorocyclohexa-1,3-diene
CID 68361837

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene?
The IUPAC name of 2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene (CID 130282214) is 2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene?
The canonical SMILES for 2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene is CCOC1=C(F)C(F)C(C2CCC(C3CCC(C)CC3)CC2)C=C1.
What is the InChIKey of 2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene?
The InChIKey is RPYDZOUFBNUYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O/c1-3-24-19-13-12-18(20(22)21(19)23)17-10-8-16(9-11-17)15-6-4-14(2)5-7-15/h12-18,20H,3-11H2,1-2H3.
What are the key properties of 2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene?
2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene has a molecular weight of 338.48 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1,6-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene is sourced from PubChem (CID 130282214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).