5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

C14H17BrF3N3O3 — CID 67188567

IUPAC5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(c2ccc(N)c(Br)c2)CN(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16BrN3O.C2HF3O2/c1-15-6-9(7-16(2)12(15)17)8-3-4-11(14)10(13)5-8;3-2(4,5)1(6)7/h3-5,9H,6-7,14H2,1-2H3;(H,6,7)
InChIKeyWAOORISDAOXWNG-UHFFFAOYSA-N
MW412.21 g/mol
LogP2.75
Rot. Bonds1

About 5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67188567) has the molecular formula C14H17BrF3N3O3 and a molecular weight of 412.21 g/mol. Its IUPAC name is 5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
PubChem CID67188567
Molecular FormulaC14H17BrF3N3O3
Molecular Weight412.21 g/mol
Exact Mass411.04
IUPAC Name5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(c2ccc(N)c(Br)c2)CN(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16BrN3O.C2HF3O2/c1-15-6-9(7-16(2)12(15)17)8-3-4-11(14)10(13)5-8;3-2(4,5)1(6)7/h3-5,9H,6-7,14H2,1-2H3;(H,6,7)
InChIKeyWAOORISDAOXWNG-UHFFFAOYSA-N
XLogP2.75
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (CID 67188567) is 5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is CN1CC(c2ccc(N)c(Br)c2)CN(C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WAOORISDAOXWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O.C2HF3O2/c1-15-6-9(7-16(2)12(15)17)8-3-4-11(14)10(13)5-8;3-2(4,5)1(6)7/h3-5,9H,6-7,14H2,1-2H3;(H,6,7).
What are the key properties of 5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 412.21 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-bromophenyl)-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67188567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).