4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine

C16H21F3N3O4P — CID 45127268

IUPAC4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine
SMILESCCOP(=O)(OCC)C1(C(F)(F)F)N=C(c2ccccc2)OC(N(C)C)=N1
InChIInChI=1S/C16H21F3N3O4P/c1-5-24-27(23,25-6-2)16(15(17,18)19)20-13(12-10-8-7-9-11-12)26-14(21-16)22(3)4/h7-11H,5-6H2,1-4H3
InChIKeyWHRMOHSRFQDRGP-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.86
Rot. Bonds6

About 4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine

4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine (PubChem CID 45127268) has the molecular formula C16H21F3N3O4P and a molecular weight of 407.33 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine.

Molecular Properties

Compound Name4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine
PubChem CID45127268
Molecular FormulaC16H21F3N3O4P
Molecular Weight407.33 g/mol
Exact Mass407.12
IUPAC Name4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine
SMILESCCOP(=O)(OCC)C1(C(F)(F)F)N=C(c2ccccc2)OC(N(C)C)=N1
InChIInChI=1S/C16H21F3N3O4P/c1-5-24-27(23,25-6-2)16(15(17,18)19)20-13(12-10-8-7-9-11-12)26-14(21-16)22(3)4/h7-11H,5-6H2,1-4H3
InChIKeyWHRMOHSRFQDRGP-UHFFFAOYSA-N
XLogP3.86
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine?
The IUPAC name of 4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine (CID 45127268) is 4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine.
What is the SMILES notation for 4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine?
The canonical SMILES for 4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine is CCOP(=O)(OCC)C1(C(F)(F)F)N=C(c2ccccc2)OC(N(C)C)=N1.
What is the InChIKey of 4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine?
The InChIKey is WHRMOHSRFQDRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N3O4P/c1-5-24-27(23,25-6-2)16(15(17,18)19)20-13(12-10-8-7-9-11-12)26-14(21-16)22(3)4/h7-11H,5-6H2,1-4H3.
What are the key properties of 4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine?
4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine has a molecular weight of 407.33 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-N,N-dimethyl-6-phenyl-4-(trifluoromethyl)-1,3,5-oxadiazin-2-amine is sourced from PubChem (CID 45127268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).