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

C26H19F12O2P — CID 12973330

IUPAC2-[2-[1-benzyl-1-methyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCP1(Cc2ccccc2)(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C26H19F12O2P/c1-41(15-16-9-3-2-4-10-16,19-13-7-5-11-17(19)21(39,23(27,28)29)24(30,31)32)20-14-8-6-12-18(20)22(40-41,25(33,34)35)26(36,37)38/h2-14,39H,15H2,1H3
InChIKeyGDHFUKVFXHXQPN-UHFFFAOYSA-N
MW622.39 g/mol
LogP7.60
Rot. Bonds4

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

2-[2-[1-benzyl-1-methyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 12973330) has the molecular formula C26H19F12O2P and a molecular weight of 622.39 g/mol. Its IUPAC name is 2-[2-[1-benzyl-1-methyl-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-benzyl-1-methyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID12973330
Molecular FormulaC26H19F12O2P
Molecular Weight622.39 g/mol
Exact Mass622.09
IUPAC Name2-[2-[1-benzyl-1-methyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCP1(Cc2ccccc2)(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C26H19F12O2P/c1-41(15-16-9-3-2-4-10-16,19-13-7-5-11-17(19)21(39,23(27,28)29)24(30,31)32)20-14-8-6-12-18(20)22(40-41,25(33,34)35)26(36,37)38/h2-14,39H,15H2,1H3
InChIKeyGDHFUKVFXHXQPN-UHFFFAOYSA-N
XLogP7.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.39
LogP ≤ 57.60
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

[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl](diphenyl)methanol
CID 16218249
2,3,4,5,6-Pentafluoro-alpha,alpha-diphenylbenzenemethanol
CID 4191296
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
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
1,1,1-Tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1lambda5-benzoxastibole
CID 16703557

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-benzyl-1-methyl-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-benzyl-1-methyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 12973330) is 2-[2-[1-benzyl-1-methyl-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-benzyl-1-methyl-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-benzyl-1-methyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CP1(Cc2ccccc2)(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-benzyl-1-methyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is GDHFUKVFXHXQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F12O2P/c1-41(15-16-9-3-2-4-10-16,19-13-7-5-11-17(19)21(39,23(27,28)29)24(30,31)32)20-14-8-6-12-18(20)22(40-41,25(33,34)35)26(36,37)38/h2-14,39H,15H2,1H3.
What are the key properties of 2-[2-[1-benzyl-1-methyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-[1-benzyl-1-methyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 622.39 g/mol, XLogP of 7.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-benzyl-1-methyl-3,3-bis(trifluoromethyl)-2,1λ5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 12973330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).