4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine

C13H12F3N3O — CID 23729382

IUPAC4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFC(F)(F)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)9-1-2-12-11(5-9)19(3-4-20-12)7-10-6-17-8-18-10/h1-2,5-6,8H,3-4,7H2,(H,17,18)
InChIKeyWRBXYQJNSRKHLR-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.83
Rot. Bonds2

About 4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine

4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 23729382) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID23729382
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFC(F)(F)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)9-1-2-12-11(5-9)19(3-4-20-12)7-10-6-17-8-18-10/h1-2,5-6,8H,3-4,7H2,(H,17,18)
InChIKeyWRBXYQJNSRKHLR-UHFFFAOYSA-N
XLogP2.83
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine (CID 23729382) is 4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine is FC(F)(F)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is WRBXYQJNSRKHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c14-13(15,16)9-1-2-12-11(5-9)19(3-4-20-12)7-10-6-17-8-18-10/h1-2,5-6,8H,3-4,7H2,(H,17,18).
What are the key properties of 4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?
4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 283.25 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 23729382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).