7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine

C11H9BrF3N3O — CID 54571696

IUPAC7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine
SMILESNc1c(Br)c(C(F)(F)F)cc2nc3n(c12)CCOC3
InChIInChI=1S/C11H9BrF3N3O/c12-8-5(11(13,14)15)3-6-10(9(8)16)18-1-2-19-4-7(18)17-6/h3H,1-2,4,16H2
InChIKeyZXSWVPYJXDZXSI-UHFFFAOYSA-N
MW336.11 g/mol
LogP2.93
Rot. Bonds

About 7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine

7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine (PubChem CID 54571696) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is 7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine.

Molecular Properties

Compound Name7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine
PubChem CID54571696
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine
SMILESNc1c(Br)c(C(F)(F)F)cc2nc3n(c12)CCOC3
InChIInChI=1S/C11H9BrF3N3O/c12-8-5(11(13,14)15)3-6-10(9(8)16)18-1-2-19-4-7(18)17-6/h3H,1-2,4,16H2
InChIKeyZXSWVPYJXDZXSI-UHFFFAOYSA-N
XLogP2.93
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine?
The IUPAC name of 7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine (CID 54571696) is 7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine.
What is the SMILES notation for 7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine?
The canonical SMILES for 7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine is Nc1c(Br)c(C(F)(F)F)cc2nc3n(c12)CCOC3.
What is the InChIKey of 7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine?
The InChIKey is ZXSWVPYJXDZXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c12-8-5(11(13,14)15)3-6-10(9(8)16)18-1-2-19-4-7(18)17-6/h3H,1-2,4,16H2.
What are the key properties of 7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine?
7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine has a molecular weight of 336.11 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine is sourced from PubChem (CID 54571696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).