1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one

C11H7F8N2OP — CID 23414782

IUPAC1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one
SMILESCn1c(=O)n(-c2ccc(C(F)(F)F)cc2)p1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F8N2OP/c1-20-8(22)21(23(20)11(18,19)10(15,16)17)7-4-2-6(3-5-7)9(12,13)14/h2-5H,1H3
InChIKeyDXKBAYFGYQMQIN-UHFFFAOYSA-N
MW366.15 g/mol
LogP4.29
Rot. Bonds2

About 1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one

1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one (PubChem CID 23414782) has the molecular formula C11H7F8N2OP and a molecular weight of 366.15 g/mol. Its IUPAC name is 1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one.

Molecular Properties

Compound Name1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one
PubChem CID23414782
Molecular FormulaC11H7F8N2OP
Molecular Weight366.15 g/mol
Exact Mass366.02
IUPAC Name1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one
SMILESCn1c(=O)n(-c2ccc(C(F)(F)F)cc2)p1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F8N2OP/c1-20-8(22)21(23(20)11(18,19)10(15,16)17)7-4-2-6(3-5-7)9(12,13)14/h2-5H,1H3
InChIKeyDXKBAYFGYQMQIN-UHFFFAOYSA-N
XLogP4.29
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-amino-1-methyl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one?
The IUPAC name of 1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one (CID 23414782) is 1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one.
What is the SMILES notation for 1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one?
The canonical SMILES for 1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one is Cn1c(=O)n(-c2ccc(C(F)(F)F)cc2)p1C(F)(F)C(F)(F)F.
What is the InChIKey of 1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one?
The InChIKey is DXKBAYFGYQMQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F8N2OP/c1-20-8(22)21(23(20)11(18,19)10(15,16)17)7-4-2-6(3-5-7)9(12,13)14/h2-5H,1H3.
What are the key properties of 1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one?
1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one has a molecular weight of 366.15 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one is sourced from PubChem (CID 23414782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).