4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane

C26H42F2OSi — CID 54737115

IUPAC4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane
SMILESCCC[SiH]1CCC(CCCCC2CCC(c3ccc(OCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H42F2OSi/c1-3-17-30-18-15-21(16-19-30)8-6-5-7-20-9-11-22(12-10-20)23-13-14-24(29-4-2)26(28)25(23)27/h13-14,20-22,30H,3-12,15-19H2,1-2H3
InChIKeyGGJBNCITLUWYHM-UHFFFAOYSA-N
MW436.70 g/mol
LogP8.24
Rot. Bonds10

About 4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane

4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane (PubChem CID 54737115) has the molecular formula C26H42F2OSi and a molecular weight of 436.70 g/mol. Its IUPAC name is 4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane.

Molecular Properties

Compound Name4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane
PubChem CID54737115
Molecular FormulaC26H42F2OSi
Molecular Weight436.70 g/mol
Exact Mass436.30
IUPAC Name4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane
SMILESCCC[SiH]1CCC(CCCCC2CCC(c3ccc(OCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H42F2OSi/c1-3-17-30-18-15-21(16-19-30)8-6-5-7-20-9-11-22(12-10-20)23-13-14-24(29-4-2)26(28)25(23)27/h13-14,20-22,30H,3-12,15-19H2,1-2H3
InChIKeyGGJBNCITLUWYHM-UHFFFAOYSA-N
XLogP8.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 19103586
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1-(4-fluorobutyl)silinane
CID 70260076
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 160550252
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161445027
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
1-(2,2-difluoroethoxy)-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 162516345
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane?
The IUPAC name of 4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane (CID 54737115) is 4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane.
What is the SMILES notation for 4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane?
The canonical SMILES for 4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane is CCC[SiH]1CCC(CCCCC2CCC(c3ccc(OCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane?
The InChIKey is GGJBNCITLUWYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F2OSi/c1-3-17-30-18-15-21(16-19-30)8-6-5-7-20-9-11-22(12-10-20)23-13-14-24(29-4-2)26(28)25(23)27/h13-14,20-22,30H,3-12,15-19H2,1-2H3.
What are the key properties of 4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane?
4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane has a molecular weight of 436.70 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane is sourced from PubChem (CID 54737115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).