4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane

C19H27F4IOSi — CID 67744713

IUPAC4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane
SMILESCCC[Si]1(I)CCC(CCCCc2cc(F)c(OC(F)F)c(F)c2)CC1
InChIInChI=1S/C19H27F4IOSi/c1-2-9-26(24)10-7-14(8-11-26)5-3-4-6-15-12-16(20)18(17(21)13-15)25-19(22)23/h12-14,19H,2-11H2,1H3
InChIKeyZOVRHLJSRLUTAQ-UHFFFAOYSA-N
MW502.41 g/mol
LogP7.48
Rot. Bonds9

About 4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane

4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane (PubChem CID 67744713) has the molecular formula C19H27F4IOSi and a molecular weight of 502.41 g/mol. Its IUPAC name is 4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane.

Molecular Properties

Compound Name4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane
PubChem CID67744713
Molecular FormulaC19H27F4IOSi
Molecular Weight502.41 g/mol
Exact Mass502.08
IUPAC Name4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane
SMILESCCC[Si]1(I)CCC(CCCCc2cc(F)c(OC(F)F)c(F)c2)CC1
InChIInChI=1S/C19H27F4IOSi/c1-2-9-26(24)10-7-14(8-11-26)5-3-4-6-15-12-16(20)18(17(21)13-15)25-19(22)23/h12-14,19H,2-11H2,1H3
InChIKeyZOVRHLJSRLUTAQ-UHFFFAOYSA-N
XLogP7.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 57.48
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane
CID 22913882
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene
CID 54571608
3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane
CID 139675571
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-5-enylcyclohexyl)ethyl]benzene
CID 54220741
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-[(E)-oct-5-enyl]cyclohexyl]ethyl]benzene
CID 67589893
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 22886894
5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran
CID 118358995
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-octan-4-ylcyclohexyl)ethyl]benzene
CID 162577162
2-(difluoromethoxy)-5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-1,3-difluorobenzene
CID 18344238
5-(3-bromopropyl)-2-(difluoromethoxy)-1,3-difluorobenzene
CID 22913855
2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene
CID 139758517
2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837246

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane?
The IUPAC name of 4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane (CID 67744713) is 4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane.
What is the SMILES notation for 4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane?
The canonical SMILES for 4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane is CCC[Si]1(I)CCC(CCCCc2cc(F)c(OC(F)F)c(F)c2)CC1.
What is the InChIKey of 4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane?
The InChIKey is ZOVRHLJSRLUTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F4IOSi/c1-2-9-26(24)10-7-14(8-11-26)5-3-4-6-15-12-16(20)18(17(21)13-15)25-19(22)23/h12-14,19H,2-11H2,1H3.
What are the key properties of 4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane?
4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane has a molecular weight of 502.41 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane is sourced from PubChem (CID 67744713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).