1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane

C18H16ClF5OSi — CID 123681548

IUPAC1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane
SMILESFc1cc(C2CC[SiH](Cl)CC2)cc(F)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16ClF5OSi/c19-26-7-5-11(6-8-26)13-9-15(20)17(16(21)10-13)12-1-3-14(4-2-12)25-18(22,23)24/h1-4,9-11,26H,5-8H2
InChIKeyVXVKXZAJWIIMSH-UHFFFAOYSA-N
MW406.85 g/mol
LogP6.37
Rot. Bonds3

About 1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane

1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane (PubChem CID 123681548) has the molecular formula C18H16ClF5OSi and a molecular weight of 406.85 g/mol. Its IUPAC name is 1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane.

Molecular Properties

Compound Name1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane
PubChem CID123681548
Molecular FormulaC18H16ClF5OSi
Molecular Weight406.85 g/mol
Exact Mass406.06
IUPAC Name1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane
SMILESFc1cc(C2CC[SiH](Cl)CC2)cc(F)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16ClF5OSi/c19-26-7-5-11(6-8-26)13-9-15(20)17(16(21)10-13)12-1-3-14(4-2-12)25-18(22,23)24/h1-4,9-11,26H,5-8H2
InChIKeyVXVKXZAJWIIMSH-UHFFFAOYSA-N
XLogP6.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.85
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane?
The IUPAC name of 1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane (CID 123681548) is 1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane.
What is the SMILES notation for 1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane?
The canonical SMILES for 1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane is Fc1cc(C2CC[SiH](Cl)CC2)cc(F)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane?
The InChIKey is VXVKXZAJWIIMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF5OSi/c19-26-7-5-11(6-8-26)13-9-15(20)17(16(21)10-13)12-1-3-14(4-2-12)25-18(22,23)24/h1-4,9-11,26H,5-8H2.
What are the key properties of 1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane?
1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane has a molecular weight of 406.85 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]silinane is sourced from PubChem (CID 123681548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).