2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline

C15H16F3N3O — CID 59198807

IUPAC2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-n1ccnc1C1CCOCC1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)11-1-2-13(12(19)9-11)21-6-5-20-14(21)10-3-7-22-8-4-10/h1-2,5-6,9-10H,3-4,7-8,19H2
InChIKeyUUWSBBSXIXWLNG-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.37
Rot. Bonds2

About 2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline

2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline (PubChem CID 59198807) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline
PubChem CID59198807
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-n1ccnc1C1CCOCC1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)11-1-2-13(12(19)9-11)21-6-5-20-14(21)10-3-7-22-8-4-10/h1-2,5-6,9-10H,3-4,7-8,19H2
InChIKeyUUWSBBSXIXWLNG-UHFFFAOYSA-N
XLogP3.37
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.37
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 2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline (CID 59198807) is 2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1-n1ccnc1C1CCOCC1.
What is the InChIKey of 2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline?
The InChIKey is UUWSBBSXIXWLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c16-15(17,18)11-1-2-13(12(19)9-11)21-6-5-20-14(21)10-3-7-22-8-4-10/h1-2,5-6,9-10H,3-4,7-8,19H2.
What are the key properties of 2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline?
2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline has a molecular weight of 311.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yl)imidazol-1-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 59198807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).