1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene

C22H11F6O3P — CID 87812613

IUPAC1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene
SMILESO=Pc1cccc(-c2ccc(OC(F)=C(F)F)cc2)c1-c1ccc(OC(F)=C(F)F)cc1
InChIInChI=1S/C22H11F6O3P/c23-19(24)21(27)30-14-8-4-12(5-9-14)16-2-1-3-17(32-29)18(16)13-6-10-15(11-7-13)31-22(28)20(25)26/h1-11H
InChIKeyRLGKDKHAMNBABH-UHFFFAOYSA-N
MW468.29 g/mol
LogP7.77
Rot. Bonds7

About 1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene

1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene (PubChem CID 87812613) has the molecular formula C22H11F6O3P and a molecular weight of 468.29 g/mol. Its IUPAC name is 1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene.

Molecular Properties

Compound Name1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene
PubChem CID87812613
Molecular FormulaC22H11F6O3P
Molecular Weight468.29 g/mol
Exact Mass468.04
IUPAC Name1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene
SMILESO=Pc1cccc(-c2ccc(OC(F)=C(F)F)cc2)c1-c1ccc(OC(F)=C(F)F)cc1
InChIInChI=1S/C22H11F6O3P/c23-19(24)21(27)30-14-8-4-12(5-9-14)16-2-1-3-17(32-29)18(16)13-6-10-15(11-7-13)31-22(28)20(25)26/h1-11H
InChIKeyRLGKDKHAMNBABH-UHFFFAOYSA-N
XLogP7.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.29
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene?
The IUPAC name of 1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene (CID 87812613) is 1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene.
What is the SMILES notation for 1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene?
The canonical SMILES for 1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene is O=Pc1cccc(-c2ccc(OC(F)=C(F)F)cc2)c1-c1ccc(OC(F)=C(F)F)cc1.
What is the InChIKey of 1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene?
The InChIKey is RLGKDKHAMNBABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6O3P/c23-19(24)21(27)30-14-8-4-12(5-9-14)16-2-1-3-17(32-29)18(16)13-6-10-15(11-7-13)31-22(28)20(25)26/h1-11H.
What are the key properties of 1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene?
1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene has a molecular weight of 468.29 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphoroso-2,3-bis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene is sourced from PubChem (CID 87812613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).