2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H15F12O2P — CID 12973328

IUPAC2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCP1(C)(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C20H15F12O2P/c1-35(2,13-9-5-3-7-11(13)15(33,17(21,22)23)18(24,25)26)14-10-6-4-8-12(14)16(34-35,19(27,28)29)20(30,31)32/h3-10,33H,1-2H3
InChIKeyHUXYYYLJIWRCTD-UHFFFAOYSA-N
MW546.29 g/mol
LogP6.03
Rot. Bonds2

About 2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 12973328) has the molecular formula C20H15F12O2P and a molecular weight of 546.29 g/mol. Its IUPAC name is 2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID12973328
Molecular FormulaC20H15F12O2P
Molecular Weight546.29 g/mol
Exact Mass546.06
IUPAC Name2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCP1(C)(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C20H15F12O2P/c1-35(2,13-9-5-3-7-11(13)15(33,17(21,22)23)18(24,25)26)14-10-6-4-8-12(14)16(34-35,19(27,28)29)20(30,31)32/h3-10,33H,1-2H3
InChIKeyHUXYYYLJIWRCTD-UHFFFAOYSA-N
XLogP6.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.29
LogP ≤ 56.03
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

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CID 41870
4,4'-bis[2-Hydroxyhexafluoroisopropyl]diphenyl
CID 137469
Diphenyl(trifluoromethyl)carbinol
CID 238346
1,1,1,4,4,4-Hexafluoro-2,3-diphenylbutane-2,3-diol
CID 320082
2,2-Difluoro-1,1-diphenylethanol
CID 2303871
2-(5,5-Dibutylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 122180196
2-(5,5-Dimethylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 122180197
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
1,1,1,3,3,3-Hexafluoro-2-[4-(hydroxy-methyl-phenylsilyl)phenyl]propan-2-ol
CID 168289966
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 12973328) is 2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CP1(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-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is HUXYYYLJIWRCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F12O2P/c1-35(2,13-9-5-3-7-11(13)15(33,17(21,22)23)18(24,25)26)14-10-6-4-8-12(14)16(34-35,19(27,28)29)20(30,31)32/h3-10,33H,1-2H3.
What are the key properties of 2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 546.29 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,1-dimethyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 12973328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).