2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline

C31H28F6NOP — CID 139606339

IUPAC2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline
SMILESCOc1c(C)cc(N(C)C)c(-c2c(P(c3ccccc3)c3ccccc3)cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C31H28F6NOP/c1-19-16-25(38(3)4)27(20(2)29(19)39-5)28-24(31(35,36)37)17-21(30(32,33)34)18-26(28)40(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-18H,1-5H3
InChIKeyJAVUVUYUNYMQKL-UHFFFAOYSA-N
MW575.53 g/mol
LogP7.84
Rot. Bonds6

About 2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline

2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline (PubChem CID 139606339) has the molecular formula C31H28F6NOP and a molecular weight of 575.53 g/mol. Its IUPAC name is 2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline.

Molecular Properties

Compound Name2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline
PubChem CID139606339
Molecular FormulaC31H28F6NOP
Molecular Weight575.53 g/mol
Exact Mass575.18
IUPAC Name2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline
SMILESCOc1c(C)cc(N(C)C)c(-c2c(P(c3ccccc3)c3ccccc3)cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C31H28F6NOP/c1-19-16-25(38(3)4)27(20(2)29(19)39-5)28-24(31(35,36)37)17-21(30(32,33)34)18-26(28)40(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-18H,1-5H3
InChIKeyJAVUVUYUNYMQKL-UHFFFAOYSA-N
XLogP7.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.53
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline?
The IUPAC name of 2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline (CID 139606339) is 2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline.
What is the SMILES notation for 2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline?
The canonical SMILES for 2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline is COc1c(C)cc(N(C)C)c(-c2c(P(c3ccccc3)c3ccccc3)cc(C(F)(F)F)cc2C(F)(F)F)c1C.
What is the InChIKey of 2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline?
The InChIKey is JAVUVUYUNYMQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6NOP/c1-19-16-25(38(3)4)27(20(2)29(19)39-5)28-24(31(35,36)37)17-21(30(32,33)34)18-26(28)40(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-18H,1-5H3.
What are the key properties of 2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline?
2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline has a molecular weight of 575.53 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline is sourced from PubChem (CID 139606339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).