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

C23H21F12O2P — CID 12973329

IUPAC2-[2-[1-butyl-1-methyl-3,3-bis(trifluoromethyl)-2,1lambda5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCCP1(C)(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C23H21F12O2P/c1-3-4-13-38(2,16-11-7-5-9-14(16)18(36,20(24,25)26)21(27,28)29)17-12-8-6-10-15(17)19(37-38,22(30,31)32)23(33,34)35/h5-12,36H,3-4,13H2,1-2H3
InChIKeyQYQAQVGWGKDLRY-UHFFFAOYSA-N
MW588.37 g/mol
LogP7.20
Rot. Bonds5

About 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

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 (PubChem CID 12973329) has the molecular formula C23H21F12O2P and a molecular weight of 588.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-[1-butyl-1-methyl-3,3-bis(trifluoromethyl)-2,1lambda5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID12973329
Molecular FormulaC23H21F12O2P
Molecular Weight588.37 g/mol
Exact Mass588.11
IUPAC Name2-[2-[1-butyl-1-methyl-3,3-bis(trifluoromethyl)-2,1lambda5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCCP1(C)(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C23H21F12O2P/c1-3-4-13-38(2,16-11-7-5-9-14(16)18(36,20(24,25)26)21(27,28)29)17-12-8-6-10-15(17)19(37-38,22(30,31)32)23(33,34)35/h5-12,36H,3-4,13H2,1-2H3
InChIKeyQYQAQVGWGKDLRY-UHFFFAOYSA-N
XLogP7.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.37
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,4,4,4-Hexafluoro-2,3-diphenylbutane-2,3-diol
CID 320082
2-(5,5-Dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 122180196
2-(5,5-Diethylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 122180198
2-(5-Butyl-5-methylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 122180199
1-Methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 337231
1,1,1-Trifluoro-2,4-diphenyl-3-butene-2-ol
CID 11044091
1,1,1,4,4,4-Hexafluoro-2,3-bis(4-methylphenyl)butane-2,3-diol
CID 320081
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCP1(C)(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is QYQAQVGWGKDLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F12O2P/c1-3-4-13-38(2,16-11-7-5-9-14(16)18(36,20(24,25)26)21(27,28)29)17-12-8-6-10-15(17)19(37-38,22(30,31)32)23(33,34)35/h5-12,36H,3-4,13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 588.37 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12973329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).