1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane

C25H31ClF2Si — CID 54395493

IUPAC1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane
SMILESFc1ccc(CCC2CCC(Cl)([Si]3(c4ccccc4)CCCCC3)CC2)cc1F
InChIInChI=1S/C25H31ClF2Si/c26-25(29(17-5-2-6-18-29)22-7-3-1-4-8-22)15-13-20(14-16-25)9-10-21-11-12-23(27)24(28)19-21/h1,3-4,7-8,11-12,19-20H,2,5-6,9-10,13-18H2
InChIKeyVJQBBRDTWDLZIZ-UHFFFAOYSA-N
MW433.06 g/mol
LogP7.14
Rot. Bonds5

About 1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane

1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane (PubChem CID 54395493) has the molecular formula C25H31ClF2Si and a molecular weight of 433.06 g/mol. Its IUPAC name is 1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane.

Molecular Properties

Compound Name1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane
PubChem CID54395493
Molecular FormulaC25H31ClF2Si
Molecular Weight433.06 g/mol
Exact Mass432.19
IUPAC Name1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane
SMILESFc1ccc(CCC2CCC(Cl)([Si]3(c4ccccc4)CCCCC3)CC2)cc1F
InChIInChI=1S/C25H31ClF2Si/c26-25(29(17-5-2-6-18-29)22-7-3-1-4-8-22)15-13-20(14-16-25)9-10-21-11-12-23(27)24(28)19-21/h1,3-4,7-8,11-12,19-20H,2,5-6,9-10,13-18H2
InChIKeyVJQBBRDTWDLZIZ-UHFFFAOYSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.06
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane?
The IUPAC name of 1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane (CID 54395493) is 1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane.
What is the SMILES notation for 1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane?
The canonical SMILES for 1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane is Fc1ccc(CCC2CCC(Cl)([Si]3(c4ccccc4)CCCCC3)CC2)cc1F.
What is the InChIKey of 1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane?
The InChIKey is VJQBBRDTWDLZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF2Si/c26-25(29(17-5-2-6-18-29)22-7-3-1-4-8-22)15-13-20(14-16-25)9-10-21-11-12-23(27)24(28)19-21/h1,3-4,7-8,11-12,19-20H,2,5-6,9-10,13-18H2.
What are the key properties of 1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane?
1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane has a molecular weight of 433.06 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1-phenylsilinane is sourced from PubChem (CID 54395493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).