6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one

C21H10F12NOP — CID 24827681

IUPAC6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one
SMILESO=c1cccc(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C21H10F12NOP/c22-18(23,24)10-4-11(19(25,26)27)7-14(6-10)36(17-3-1-2-16(35)34-17)15-8-12(20(28,29)30)5-13(9-15)21(31,32)33/h1-9H,(H,34,35)
InChIKeyQOUPEMSAKZSYMG-UHFFFAOYSA-N
MW551.27 g/mol
LogP6.21
Rot. Bonds3

About 6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one

6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one (PubChem CID 24827681) has the molecular formula C21H10F12NOP and a molecular weight of 551.27 g/mol. Its IUPAC name is 6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one
PubChem CID24827681
Molecular FormulaC21H10F12NOP
Molecular Weight551.27 g/mol
Exact Mass551.03
IUPAC Name6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one
SMILESO=c1cccc(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C21H10F12NOP/c22-18(23,24)10-4-11(19(25,26)27)7-14(6-10)36(17-3-1-2-16(35)34-17)15-8-12(20(28,29)30)5-13(9-15)21(31,32)33/h1-9H,(H,34,35)
InChIKeyQOUPEMSAKZSYMG-UHFFFAOYSA-N
XLogP6.21
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.27
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one?
The IUPAC name of 6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one (CID 24827681) is 6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one.
What is the SMILES notation for 6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one?
The canonical SMILES for 6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one is O=c1cccc(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one?
The InChIKey is QOUPEMSAKZSYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F12NOP/c22-18(23,24)10-4-11(19(25,26)27)7-14(6-10)36(17-3-1-2-16(35)34-17)15-8-12(20(28,29)30)5-13(9-15)21(31,32)33/h1-9H,(H,34,35).
What are the key properties of 6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one?
6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one has a molecular weight of 551.27 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one is sourced from PubChem (CID 24827681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).