2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine

C22H12F12NOP — CID 139149957

IUPAC2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine
SMILESO=P(Cc1ccccn1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H12F12NOP/c23-19(24,25)12-5-13(20(26,27)28)8-17(7-12)37(36,11-16-3-1-2-4-35-16)18-9-14(21(29,30)31)6-15(10-18)22(32,33)34/h1-10H,11H2
InChIKeyFBZRHCRRRSWNNW-UHFFFAOYSA-N
MW565.29 g/mol
LogP7.67
Rot. Bonds4

About 2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine

2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine (PubChem CID 139149957) has the molecular formula C22H12F12NOP and a molecular weight of 565.29 g/mol. Its IUPAC name is 2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine.

Molecular Properties

Compound Name2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine
PubChem CID139149957
Molecular FormulaC22H12F12NOP
Molecular Weight565.29 g/mol
Exact Mass565.05
IUPAC Name2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine
SMILESO=P(Cc1ccccn1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H12F12NOP/c23-19(24,25)12-5-13(20(26,27)28)8-17(7-12)37(36,11-16-3-1-2-4-35-16)18-9-14(21(29,30)31)6-15(10-18)22(32,33)34/h1-10H,11H2
InChIKeyFBZRHCRRRSWNNW-UHFFFAOYSA-N
XLogP7.67
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.29
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Phenylpropyl)Pyridine
CID 459494
2-Phenylpyridine
CID 13887
2-(Phenylmethyl)pyridine
CID 7581
2-(2-Phenylethyl)pyridine
CID 75028
2-(1-Phenylethenyl)pyridine
CID 139919
[(5-Phenylpyridin-2-Yl)methyl]phosphonic Acid
CID 50897581
2-(4-Phenylbuta-1,3-dienyl)pyridine
CID 1712514
2-Benzhydrylpyridine
CID 77250
2-[(Diphenylphosphoryl)methyl]pyridine
CID 780088
2,4-Bis(benzyl)pyridine
CID 96510
2-(2-(Diphenylphosphino)ethyl)pyridine
CID 611860
3-(2,2-Diphenylethenyl)pyridine
CID 6539811

Frequently Asked Questions

What is the IUPAC name of 2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine?
The IUPAC name of 2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine (CID 139149957) is 2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine.
What is the SMILES notation for 2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine?
The canonical SMILES for 2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine is O=P(Cc1ccccn1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine?
The InChIKey is FBZRHCRRRSWNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F12NOP/c23-19(24,25)12-5-13(20(26,27)28)8-17(7-12)37(36,11-16-3-1-2-4-35-16)18-9-14(21(29,30)31)6-15(10-18)22(32,33)34/h1-10H,11H2.
What are the key properties of 2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine?
2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine has a molecular weight of 565.29 g/mol, XLogP of 7.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine is sourced from PubChem (CID 139149957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).