1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]

C22H17F12O2P — CID 11753431

IUPAC1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]
SMILESCCCCP12(OC(C(F)(F)F)(C(F)(F)F)c3ccccc31)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12
InChIInChI=1S/C22H17F12O2P/c1-2-3-12-37(15-10-6-4-8-13(15)17(35-37,19(23,24)25)20(26,27)28)16-11-7-5-9-14(16)18(36-37,21(29,30)31)22(32,33)34/h4-11H,2-3,12H2,1H3
InChIKeyHKTLODXGGNHOGC-UHFFFAOYSA-N
MW572.33 g/mol
LogP7.52
Rot. Bonds3

About 1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]

1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] (PubChem CID 11753431) has the molecular formula C22H17F12O2P and a molecular weight of 572.33 g/mol. Its IUPAC name is 1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole].

Molecular Properties

Compound Name1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]
PubChem CID11753431
Molecular FormulaC22H17F12O2P
Molecular Weight572.33 g/mol
Exact Mass572.08
IUPAC Name1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]
SMILESCCCCP12(OC(C(F)(F)F)(C(F)(F)F)c3ccccc31)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12
InChIInChI=1S/C22H17F12O2P/c1-2-3-12-37(15-10-6-4-8-13(15)17(35-37,19(23,24)25)20(26,27)28)16-11-7-5-9-14(16)18(36-37,21(29,30)31)22(32,33)34/h4-11H,2-3,12H2,1H3
InChIKeyHKTLODXGGNHOGC-UHFFFAOYSA-N
XLogP7.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.33
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3',3'-Tetrakis(trifluoromethyl)-1,1'-spirobi[2,1-benzoxasilole]
CID 338472
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
3,3-Dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole]
CID 12035132
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
1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 101214525

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]?
The IUPAC name of 1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] (CID 11753431) is 1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole].
What is the SMILES notation for 1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]?
The canonical SMILES for 1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] is CCCCP12(OC(C(F)(F)F)(C(F)(F)F)c3ccccc31)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12.
What is the InChIKey of 1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]?
The InChIKey is HKTLODXGGNHOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F12O2P/c1-2-3-12-37(15-10-6-4-8-13(15)17(35-37,19(23,24)25)20(26,27)28)16-11-7-5-9-14(16)18(36-37,21(29,30)31)22(32,33)34/h4-11H,2-3,12H2,1H3.
What are the key properties of 1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]?
1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] has a molecular weight of 572.33 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] is sourced from PubChem (CID 11753431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).