3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane

C17H20BrF3OSe — CID 139266191

IUPAC3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
SMILESCC1(C)C2CCC13C[Se](Br)(c1ccc(C(F)(F)F)cc1)OC3C2
InChIInChI=1S/C17H20BrF3OSe/c1-15(2)12-7-8-16(15)10-23(18,22-14(16)9-12)13-5-3-11(4-6-13)17(19,20)21/h3-6,12,14H,7-10H2,1-2H3
InChIKeyFCIAEVWDEXIWAH-UHFFFAOYSA-N
MW456.20 g/mol
LogP4.97
Rot. Bonds1

About 3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane

3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane (PubChem CID 139266191) has the molecular formula C17H20BrF3OSe and a molecular weight of 456.20 g/mol. Its IUPAC name is 3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
PubChem CID139266191
Molecular FormulaC17H20BrF3OSe
Molecular Weight456.20 g/mol
Exact Mass455.98
IUPAC Name3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
SMILESCC1(C)C2CCC13C[Se](Br)(c1ccc(C(F)(F)F)cc1)OC3C2
InChIInChI=1S/C17H20BrF3OSe/c1-15(2)12-7-8-16(15)10-23(18,22-14(16)9-12)13-5-3-11(4-6-13)17(19,20)21/h3-6,12,14H,7-10H2,1-2H3
InChIKeyFCIAEVWDEXIWAH-UHFFFAOYSA-N
XLogP4.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.20
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
The IUPAC name of 3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane (CID 139266191) is 3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane.
What is the SMILES notation for 3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
The canonical SMILES for 3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane is CC1(C)C2CCC13C[Se](Br)(c1ccc(C(F)(F)F)cc1)OC3C2.
What is the InChIKey of 3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
The InChIKey is FCIAEVWDEXIWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3OSe/c1-15(2)12-7-8-16(15)10-23(18,22-14(16)9-12)13-5-3-11(4-6-13)17(19,20)21/h3-6,12,14H,7-10H2,1-2H3.
What are the key properties of 3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane has a molecular weight of 456.20 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 139266191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).