1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene

C21H30F2O — CID 59592372

IUPAC1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene
SMILESC=CC1CCC(CCc2c(C)cc(OCCCC)c(F)c2F)CC1
InChIInChI=1S/C21H30F2O/c1-4-6-13-24-19-14-15(3)18(20(22)21(19)23)12-11-17-9-7-16(5-2)8-10-17/h5,14,16-17H,2,4,6-13H2,1,3H3
InChIKeyUHSYRUTXAIRETF-UHFFFAOYSA-N
MW336.47 g/mol
LogP6.38
Rot. Bonds8

About 1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene

1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene (PubChem CID 59592372) has the molecular formula C21H30F2O and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene
PubChem CID59592372
Molecular FormulaC21H30F2O
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene
SMILESC=CC1CCC(CCc2c(C)cc(OCCCC)c(F)c2F)CC1
InChIInChI=1S/C21H30F2O/c1-4-6-13-24-19-14-15(3)18(20(22)21(19)23)12-11-17-9-7-16(5-2)8-10-17/h5,14,16-17H,2,4,6-13H2,1,3H3
InChIKeyUHSYRUTXAIRETF-UHFFFAOYSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene
CID 58479557
1-butoxy-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluorobenzene;2,3-difluoro-1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 158729213
1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
CID 59592268
4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene
CID 59592366
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090
2-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-6-ethoxy-1-fluoronaphthalene
CID 139863649
4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 173390288
1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
CID 59592309
5-ethoxy-1-fluoro-3-methyl-2-[2-(4-propylcyclohexyl)ethyl]benzene
CID 59592310
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
CID 154607349
6-[2-(4-ethenylcyclohexyl)oxyethoxy]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene
CID 59795268

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene?
The IUPAC name of 1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene (CID 59592372) is 1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene.
What is the SMILES notation for 1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene?
The canonical SMILES for 1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene is C=CC1CCC(CCc2c(C)cc(OCCCC)c(F)c2F)CC1.
What is the InChIKey of 1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene?
The InChIKey is UHSYRUTXAIRETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O/c1-4-6-13-24-19-14-15(3)18(20(22)21(19)23)12-11-17-9-7-16(5-2)8-10-17/h5,14,16-17H,2,4,6-13H2,1,3H3.
What are the key properties of 1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene?
1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene has a molecular weight of 336.47 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene is sourced from PubChem (CID 59592372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).