1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane

C27H44F2Si — CID 22913657

IUPAC1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane
SMILESCCCCCC1CC[Si](C)(CCCCC2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H44F2Si/c1-3-4-5-8-23-16-19-30(2,20-17-23)18-7-6-9-22-10-12-24(13-11-22)25-14-15-26(28)27(29)21-25/h14-15,21-24H,3-13,16-20H2,1-2H3
InChIKeyPMXXGYGCRMTYAH-UHFFFAOYSA-N
MW434.73 g/mol
LogP9.48
Rot. Bonds10

About 1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane

1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane (PubChem CID 22913657) has the molecular formula C27H44F2Si and a molecular weight of 434.73 g/mol. Its IUPAC name is 1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane.

Molecular Properties

Compound Name1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane
PubChem CID22913657
Molecular FormulaC27H44F2Si
Molecular Weight434.73 g/mol
Exact Mass434.32
IUPAC Name1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane
SMILESCCCCCC1CC[Si](C)(CCCCC2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H44F2Si/c1-3-4-5-8-23-16-19-30(2,20-17-23)18-7-6-9-22-10-12-24(13-11-22)25-14-15-26(28)27(29)21-25/h14-15,21-24H,3-13,16-20H2,1-2H3
InChIKeyPMXXGYGCRMTYAH-UHFFFAOYSA-N
XLogP9.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.73
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane?
The IUPAC name of 1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane (CID 22913657) is 1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane.
What is the SMILES notation for 1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane?
The canonical SMILES for 1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane is CCCCCC1CC[Si](C)(CCCCC2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane?
The InChIKey is PMXXGYGCRMTYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F2Si/c1-3-4-5-8-23-16-19-30(2,20-17-23)18-7-6-9-22-10-12-24(13-11-22)25-14-15-26(28)27(29)21-25/h14-15,21-24H,3-13,16-20H2,1-2H3.
What are the key properties of 1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane?
1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane has a molecular weight of 434.73 g/mol, XLogP of 9.48, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,4-difluorophenyl)cyclohexyl]butyl]-1-methyl-4-pentylsilinane is sourced from PubChem (CID 22913657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).