3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline

C17H17F3OSi — CID 11616764

IUPAC3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline
SMILESC[Si]1(C)Cc2ccccc2C(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C17H17F3OSi/c1-22(2)11-13-5-3-4-6-15(13)16(21-22)12-7-9-14(10-8-12)17(18,19)20/h3-10,16H,11H2,1-2H3
InChIKeyOSTSJBXTTDODKR-UHFFFAOYSA-N
MW322.40 g/mol
LogP5.11
Rot. Bonds1

About 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline

3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline (PubChem CID 11616764) has the molecular formula C17H17F3OSi and a molecular weight of 322.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline
PubChem CID11616764
Molecular FormulaC17H17F3OSi
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline
SMILESC[Si]1(C)Cc2ccccc2C(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C17H17F3OSi/c1-22(2)11-13-5-3-4-6-15(13)16(21-22)12-7-9-14(10-8-12)17(18,19)20/h3-10,16H,11H2,1-2H3
InChIKeyOSTSJBXTTDODKR-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline?
The IUPAC name of 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline (CID 11616764) is 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline.
What is the SMILES notation for 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline?
The canonical SMILES for 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline is C[Si]1(C)Cc2ccccc2C(c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline?
The InChIKey is OSTSJBXTTDODKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3OSi/c1-22(2)11-13-5-3-4-6-15(13)16(21-22)12-7-9-14(10-8-12)17(18,19)20/h3-10,16H,11H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline?
3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline has a molecular weight of 322.40 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydro-2,3-benzoxasiline is sourced from PubChem (CID 11616764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).