8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine

C16H12F3N3O — CID 67094559

IUPAC8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESFC(F)(F)c1ccc2nc(-c3cccc4c3OCCN4)[nH]c2c1
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)9-4-5-11-13(8-9)22-15(21-11)10-2-1-3-12-14(10)23-7-6-20-12/h1-5,8,20H,6-7H2,(H,21,22)
InChIKeyLCDFBQBDVGFDDC-UHFFFAOYSA-N
MW319.29 g/mol
LogP4.05
Rot. Bonds1

About 8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine

8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 67094559) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is 8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID67094559
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESFC(F)(F)c1ccc2nc(-c3cccc4c3OCCN4)[nH]c2c1
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)9-4-5-11-13(8-9)22-15(21-11)10-2-1-3-12-14(10)23-7-6-20-12/h1-5,8,20H,6-7H2,(H,21,22)
InChIKeyLCDFBQBDVGFDDC-UHFFFAOYSA-N
XLogP4.05
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine (CID 67094559) is 8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine is FC(F)(F)c1ccc2nc(-c3cccc4c3OCCN4)[nH]c2c1.
What is the InChIKey of 8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is LCDFBQBDVGFDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c17-16(18,19)9-4-5-11-13(8-9)22-15(21-11)10-2-1-3-12-14(10)23-7-6-20-12/h1-5,8,20H,6-7H2,(H,21,22).
What are the key properties of 8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine?
8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 319.29 g/mol, XLogP of 4.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 67094559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).