1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium

C21H14F6OP+ — CID 6330533

IUPAC1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium
SMILESFC(F)(F)C1(C(F)(F)F)O[P+](c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H14F6OP/c22-20(23,24)19(21(25,26)27)17-13-7-8-14-18(17)29(28-19,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H/q+1
InChIKeyMPQUIGMQHCPYBY-UHFFFAOYSA-N
MW427.30 g/mol
LogP5.25
Rot. Bonds2

About 1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium

1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium (PubChem CID 6330533) has the molecular formula C21H14F6OP+ and a molecular weight of 427.30 g/mol. Its IUPAC name is 1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium.

Molecular Properties

Compound Name1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium
PubChem CID6330533
Molecular FormulaC21H14F6OP+
Molecular Weight427.30 g/mol
Exact Mass427.07
IUPAC Name1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium
SMILESFC(F)(F)C1(C(F)(F)F)O[P+](c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H14F6OP/c22-20(23,24)19(21(25,26)27)17-13-7-8-14-18(17)29(28-19,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H/q+1
InChIKeyMPQUIGMQHCPYBY-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.30
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium?
The IUPAC name of 1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium (CID 6330533) is 1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium.
What is the SMILES notation for 1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium?
The canonical SMILES for 1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium is FC(F)(F)C1(C(F)(F)F)O[P+](c2ccccc2)(c2ccccc2)c2ccccc21.
What is the InChIKey of 1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium?
The InChIKey is MPQUIGMQHCPYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6OP/c22-20(23,24)19(21(25,26)27)17-13-7-8-14-18(17)29(28-19,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H/q+1.
What are the key properties of 1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium?
1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium has a molecular weight of 427.30 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium is sourced from PubChem (CID 6330533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).