1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine

C34H25F6N2P — CID 134955581

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine
SMILESC[C@H](/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H25F6N2P/c1-23(29-16-8-9-18-31(29)43(27-12-4-2-5-13-27)28-14-6-3-7-15-28)42-32(30-17-10-11-19-41-30)24-20-25(33(35,36)37)22-26(21-24)34(38,39)40/h2-23H,1H3/b42-32-/t23-/m0/s1
InChIKeyNJKKJVYPZXFMGP-ZVLZQNKGSA-N
MW606.55 g/mol
LogP8.48
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine

1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine (PubChem CID 134955581) has the molecular formula C34H25F6N2P and a molecular weight of 606.55 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine
PubChem CID134955581
Molecular FormulaC34H25F6N2P
Molecular Weight606.55 g/mol
Exact Mass606.17
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine
SMILESC[C@H](/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H25F6N2P/c1-23(29-16-8-9-18-31(29)43(27-12-4-2-5-13-27)28-14-6-3-7-15-28)42-32(30-17-10-11-19-41-30)24-20-25(33(35,36)37)22-26(21-24)34(38,39)40/h2-23H,1H3/b42-32-/t23-/m0/s1
InChIKeyNJKKJVYPZXFMGP-ZVLZQNKGSA-N
XLogP8.48
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,4-Bis(benzyl)pyridine
CID 96510
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
5-((5-Methylpyridin-3-yl)methyl)-2-phenylpyridine
CID 57330086
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417
Rac-3-((Diphenylphosphoryl)(Phenyl)Methyl)Pyridine
CID 71520576
2-Phenyl-5-[[5-(trifluoromethyl)pyridin-3-yl]methyl]pyridine
CID 73347616
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine
CID 73349425
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]ethanamine
CID 73350992
2-[3,5-Bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methyl-propylamino]acetonitrile
CID 73350993
N-[(2-fluorophenyl)methyl]-1-[6-[[(2-fluorophenyl)methyl-methylamino]methyl]-3-pyridinyl]-N-methylmethanamine
CID 127045283
1-(4-fluorophenyl)-N-[[6-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-pyridinyl]methyl]-N-methylmethanamine
CID 127045285
2-(2-Fluorophenyl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
CID 137633417

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine (CID 134955581) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine is C[C@H](/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1)c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine?
The InChIKey is NJKKJVYPZXFMGP-ZVLZQNKGSA-N. The full InChI is InChI=1S/C34H25F6N2P/c1-23(29-16-8-9-18-31(29)43(27-12-4-2-5-13-27)28-14-6-3-7-15-28)42-32(30-17-10-11-19-41-30)24-20-25(33(35,36)37)22-26(21-24)34(38,39)40/h2-23H,1H3/b42-32-/t23-/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine has a molecular weight of 606.55 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine is sourced from PubChem (CID 134955581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).