2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C14H13F5N3OP3 — CID 139514888

IUPAC2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESCP1(C)=NP(F)(F)=NP(F)(Oc2ccc(-c3ccc(F)c(F)c3)cc2)=N1
InChIInChI=1S/C14H13F5N3OP3/c1-24(2)20-25(17,18)22-26(19,21-24)23-12-6-3-10(4-7-12)11-5-8-13(15)14(16)9-11/h3-9H,1-2H3
InChIKeyWXDNWMRLVVXQRS-UHFFFAOYSA-N
MW427.19 g/mol
LogP8.20
Rot. Bonds3

About 2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 139514888) has the molecular formula C14H13F5N3OP3 and a molecular weight of 427.19 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
PubChem CID139514888
Molecular FormulaC14H13F5N3OP3
Molecular Weight427.19 g/mol
Exact Mass427.02
IUPAC Name2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESCP1(C)=NP(F)(F)=NP(F)(Oc2ccc(-c3ccc(F)c(F)c3)cc2)=N1
InChIInChI=1S/C14H13F5N3OP3/c1-24(2)20-25(17,18)22-26(19,21-24)23-12-6-3-10(4-7-12)11-5-8-13(15)14(16)9-11/h3-9H,1-2H3
InChIKeyWXDNWMRLVVXQRS-UHFFFAOYSA-N
XLogP8.20
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.19
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The IUPAC name of 2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 139514888) is 2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is CP1(C)=NP(F)(F)=NP(F)(Oc2ccc(-c3ccc(F)c(F)c3)cc2)=N1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is WXDNWMRLVVXQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5N3OP3/c1-24(2)20-25(17,18)22-26(19,21-24)23-12-6-3-10(4-7-12)11-5-8-13(15)14(16)9-11/h3-9H,1-2H3.
What are the key properties of 2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 427.19 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)phenoxy]-2,4,4-trifluoro-6,6-dimethyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 139514888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).