4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine

C13H13F3N4O — CID 59261079

IUPAC4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESNc1cc2c(c(C(F)(F)F)c1)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)10-3-8(17)4-11-12(10)21-2-1-20(11)6-9-5-18-7-19-9/h3-5,7H,1-2,6,17H2,(H,18,19)
InChIKeyLIXLHUWGKGPKNG-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.41
Rot. Bonds2

About 4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine

4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine (PubChem CID 59261079) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine
PubChem CID59261079
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESNc1cc2c(c(C(F)(F)F)c1)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)10-3-8(17)4-11-12(10)21-2-1-20(11)6-9-5-18-7-19-9/h3-5,7H,1-2,6,17H2,(H,18,19)
InChIKeyLIXLHUWGKGPKNG-UHFFFAOYSA-N
XLogP2.41
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
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 4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine?
The IUPAC name of 4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine (CID 59261079) is 4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine?
The canonical SMILES for 4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine is Nc1cc2c(c(C(F)(F)F)c1)OCCN2Cc1cnc[nH]1.
What is the InChIKey of 4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine?
The InChIKey is LIXLHUWGKGPKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c14-13(15,16)10-3-8(17)4-11-12(10)21-2-1-20(11)6-9-5-18-7-19-9/h3-5,7H,1-2,6,17H2,(H,18,19).
What are the key properties of 4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine?
4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine has a molecular weight of 298.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine is sourced from PubChem (CID 59261079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).