3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole]

C18H15F6OPSe — CID 12035132

IUPAC3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole]
SMILESCC1(C)[Se]P12(c1ccccc1)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12
InChIInChI=1S/C18H15F6OPSe/c1-15(2)26(27-15,12-8-4-3-5-9-12)14-11-7-6-10-13(14)16(25-26,17(19,20)21)18(22,23)24/h3-11H,1-2H3
InChIKeyHKDMREVIOGTCML-UHFFFAOYSA-N
MW471.24 g/mol
LogP4.82
Rot. Bonds1

About 3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole]

3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole] (PubChem CID 12035132) has the molecular formula C18H15F6OPSe and a molecular weight of 471.24 g/mol. Its IUPAC name is 3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole].

Molecular Properties

Compound Name3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole]
PubChem CID12035132
Molecular FormulaC18H15F6OPSe
Molecular Weight471.24 g/mol
Exact Mass471.99
IUPAC Name3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole]
SMILESCC1(C)[Se]P12(c1ccccc1)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12
InChIInChI=1S/C18H15F6OPSe/c1-15(2)26(27-15,12-8-4-3-5-9-12)14-11-7-6-10-13(14)16(25-26,17(19,20)21)18(22,23)24/h3-11H,1-2H3
InChIKeyHKDMREVIOGTCML-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.24
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 337231
1-Phenyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 337230
3,3,3',3'-Tetrakis(trifluoromethyl)-1,1'-spirobi[2,1-benzoxaphosphol-1-ium]
CID 6330534
1-Hydroxy-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 432687
1-Benzyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 11093258
1-Butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 11753431
2-[2-[1,1-Dimethyl-3,3-bis(trifluoromethyl)-2,1lambda5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 12973328
2-[2-[1-Butyl-1-methyl-3,3-bis(trifluoromethyl)-2,1lambda5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 12973329
1-Tert-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 101153199
3,3,3',3'-Tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 101153200
3,3,3',3'-Tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda4-benzoxatellurole]
CID 337236
1,1-Diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium
CID 6330533

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole]?
The IUPAC name of 3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole] (CID 12035132) is 3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole].
What is the SMILES notation for 3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole]?
The canonical SMILES for 3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole] is CC1(C)[Se]P12(c1ccccc1)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12.
What is the InChIKey of 3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole]?
The InChIKey is HKDMREVIOGTCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6OPSe/c1-15(2)26(27-15,12-8-4-3-5-9-12)14-11-7-6-10-13(14)16(25-26,17(19,20)21)18(22,23)24/h3-11H,1-2H3.
What are the key properties of 3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole]?
3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole] has a molecular weight of 471.24 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole] is sourced from PubChem (CID 12035132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).