1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one

C22H26F2N4O2 — CID 90192761

IUPAC1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one
SMILESCCC(C)c1cccc(-n2[nH]n(C)c2=O)c1CON=C(C)c1cccc(C(F)F)c1
InChIInChI=1S/C22H26F2N4O2/c1-5-14(2)18-10-7-11-20(28-22(29)27(4)26-28)19(18)13-30-25-15(3)16-8-6-9-17(12-16)21(23)24/h6-12,14,21,26H,5,13H2,1-4H3
InChIKeyDHJQUQOGCRNAFE-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.90
Rot. Bonds8

About 1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one

1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one (PubChem CID 90192761) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one.

Molecular Properties

Compound Name1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one
PubChem CID90192761
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one
SMILESCCC(C)c1cccc(-n2[nH]n(C)c2=O)c1CON=C(C)c1cccc(C(F)F)c1
InChIInChI=1S/C22H26F2N4O2/c1-5-14(2)18-10-7-11-20(28-22(29)27(4)26-28)19(18)13-30-25-15(3)16-8-6-9-17(12-16)21(23)24/h6-12,14,21,26H,5,13H2,1-4H3
InChIKeyDHJQUQOGCRNAFE-UHFFFAOYSA-N
XLogP4.90
TPSA64.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one?
The IUPAC name of 1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one (CID 90192761) is 1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one.
What is the SMILES notation for 1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one?
The canonical SMILES for 1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one is CCC(C)c1cccc(-n2[nH]n(C)c2=O)c1CON=C(C)c1cccc(C(F)F)c1.
What is the InChIKey of 1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one?
The InChIKey is DHJQUQOGCRNAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-5-14(2)18-10-7-11-20(28-22(29)27(4)26-28)19(18)13-30-25-15(3)16-8-6-9-17(12-16)21(23)24/h6-12,14,21,26H,5,13H2,1-4H3.
What are the key properties of 1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one?
1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one has a molecular weight of 416.47 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one is sourced from PubChem (CID 90192761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).