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

C22H30F2O — CID 123364242

IUPAC1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene
SMILESC=CC1CCC(C2CCC(Cc3ccc(OC)c(F)c3F)CC2)CC1
InChIInChI=1S/C22H30F2O/c1-3-15-4-8-17(9-5-15)18-10-6-16(7-11-18)14-19-12-13-20(25-2)22(24)21(19)23/h3,12-13,15-18H,1,4-11,14H2,2H3
InChIKeyVMLCAJKNUILACS-UHFFFAOYSA-N
MW348.48 g/mol
LogP6.31
Rot. Bonds5

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

1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene (PubChem CID 123364242) has the molecular formula C22H30F2O and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene
PubChem CID123364242
Molecular FormulaC22H30F2O
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene
SMILESC=CC1CCC(C2CCC(Cc3ccc(OC)c(F)c3F)CC2)CC1
InChIInChI=1S/C22H30F2O/c1-3-15-4-8-17(9-5-15)18-10-6-16(7-11-18)14-19-12-13-20(25-2)22(24)21(19)23/h3,12-13,15-18H,1,4-11,14H2,2H3
InChIKeyVMLCAJKNUILACS-UHFFFAOYSA-N
XLogP6.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-methoxy-4-[(4-methylcyclohexyl)methyl]benzene
CID 20742506
2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene
CID 89305817
1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene
CID 18656504
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
CID 154607349
2,3-difluoro-1-methoxy-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]benzene
CID 20783054
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 154607190
2-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-6-ethoxy-1-fluoronaphthalene
CID 139863649
1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene
CID 154607202
1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4-methoxybenzene
CID 141151529
4-[(3-fluoro-2,4-dimethoxyphenyl)methyl]piperidine
CID 117386375
(2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate
CID 154607400
2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane
CID 58535498

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene?
The IUPAC name of 1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene (CID 123364242) is 1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene.
What is the SMILES notation for 1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene?
The canonical SMILES for 1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene is C=CC1CCC(C2CCC(Cc3ccc(OC)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene?
The InChIKey is VMLCAJKNUILACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2O/c1-3-15-4-8-17(9-5-15)18-10-6-16(7-11-18)14-19-12-13-20(25-2)22(24)21(19)23/h3,12-13,15-18H,1,4-11,14H2,2H3.
What are the key properties of 1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene?
1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene has a molecular weight of 348.48 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 123364242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).