1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane

C22H25ClF4OSi — CID 22913882

IUPAC1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane
SMILESFc1cc(CCCCC2CC[Si](Cl)(c3ccccc3)CC2)cc(F)c1OC(F)F
InChIInChI=1S/C22H25ClF4OSi/c23-29(18-8-2-1-3-9-18)12-10-16(11-13-29)6-4-5-7-17-14-19(24)21(20(25)15-17)28-22(26)27/h1-3,8-9,14-16,22H,4-7,10-13H2
InChIKeyXZEODOAIWXTGKK-UHFFFAOYSA-N
MW444.97 g/mol
LogP6.78
Rot. Bonds8

About 1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane

1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane (PubChem CID 22913882) has the molecular formula C22H25ClF4OSi and a molecular weight of 444.97 g/mol. Its IUPAC name is 1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane.

Molecular Properties

Compound Name1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane
PubChem CID22913882
Molecular FormulaC22H25ClF4OSi
Molecular Weight444.97 g/mol
Exact Mass444.13
IUPAC Name1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane
SMILESFc1cc(CCCCC2CC[Si](Cl)(c3ccccc3)CC2)cc(F)c1OC(F)F
InChIInChI=1S/C22H25ClF4OSi/c23-29(18-8-2-1-3-9-18)12-10-16(11-13-29)6-4-5-7-17-14-19(24)21(20(25)15-17)28-22(26)27/h1-3,8-9,14-16,22H,4-7,10-13H2
InChIKeyXZEODOAIWXTGKK-UHFFFAOYSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 56.78
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': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane?
The IUPAC name of 1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane (CID 22913882) is 1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane.
What is the SMILES notation for 1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane?
The canonical SMILES for 1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane is Fc1cc(CCCCC2CC[Si](Cl)(c3ccccc3)CC2)cc(F)c1OC(F)F.
What is the InChIKey of 1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane?
The InChIKey is XZEODOAIWXTGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF4OSi/c23-29(18-8-2-1-3-9-18)12-10-16(11-13-29)6-4-5-7-17-14-19(24)21(20(25)15-17)28-22(26)27/h1-3,8-9,14-16,22H,4-7,10-13H2.
What are the key properties of 1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane?
1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane has a molecular weight of 444.97 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane is sourced from PubChem (CID 22913882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).