1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene

C21H28F2O2 — CID 20783056

IUPAC1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene
SMILESC=COC1CCC(C2CCC(c3ccc(OC)c(F)c3F)CC2)CC1
InChIInChI=1S/C21H28F2O2/c1-3-25-17-10-8-15(9-11-17)14-4-6-16(7-5-14)18-12-13-19(24-2)21(23)20(18)22/h3,12-17H,1,4-11H2,2H3
InChIKeyYBQCAXBUWLTCFV-UHFFFAOYSA-N
MW350.45 g/mol
LogP5.97
Rot. Bonds5

About 1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene

1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene (PubChem CID 20783056) has the molecular formula C21H28F2O2 and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene
PubChem CID20783056
Molecular FormulaC21H28F2O2
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC Name1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene
SMILESC=COC1CCC(C2CCC(c3ccc(OC)c(F)c3F)CC2)CC1
InChIInChI=1S/C21H28F2O2/c1-3-25-17-10-8-15(9-11-17)14-4-6-16(7-5-14)18-12-13-19(24-2)21(23)20(18)22/h3,12-17H,1,4-11H2,2H3
InChIKeyYBQCAXBUWLTCFV-UHFFFAOYSA-N
XLogP5.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-methoxy-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]benzene
CID 20783054
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;ethane
CID 142351768
2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20621725
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 69087569
1-[4-[4-(3,3-difluorobutyl)cyclohexyl]cyclohexyl]-2,3-difluoro-4-methoxybenzene
CID 118967004
2,3-difluoro-1-methoxy-4-[4-(2-methylpropoxy)cyclohexyl]benzene
CID 90128781
2,3-difluoro-1-methoxy-4-[4-(2-methoxyethenyl)cyclohexyl]benzene
CID 141349611
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene;methane
CID 158097848
1-[4-(4-ethenyl-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene
CID 88997617
1-ethenoxy-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 20645953
2,3-difluoro-1-methoxy-4-[4-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 118967051
1-[4-(4,4-dimethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 126759194

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene?
The IUPAC name of 1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene (CID 20783056) is 1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene.
What is the SMILES notation for 1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene?
The canonical SMILES for 1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene is C=COC1CCC(C2CCC(c3ccc(OC)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene?
The InChIKey is YBQCAXBUWLTCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O2/c1-3-25-17-10-8-15(9-11-17)14-4-6-16(7-5-14)18-12-13-19(24-2)21(23)20(18)22/h3,12-17H,1,4-11H2,2H3.
What are the key properties of 1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene?
1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene has a molecular weight of 350.45 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethenoxycyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 20783056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).