3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol

C15H18F3N3O — CID 56787422

IUPAC3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol
SMILESCC(c1cccc(O)c1)N(C)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C15H18F3N3O/c1-11(12-4-3-5-13(22)8-12)20(2)9-14-19-6-7-21(14)10-15(16,17)18/h3-8,11,22H,9-10H2,1-2H3
InChIKeyKHRIRFLWEYATER-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.34
Rot. Bonds5

About 3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol

3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol (PubChem CID 56787422) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol
PubChem CID56787422
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol
SMILESCC(c1cccc(O)c1)N(C)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C15H18F3N3O/c1-11(12-4-3-5-13(22)8-12)20(2)9-14-19-6-7-21(14)10-15(16,17)18/h3-8,11,22H,9-10H2,1-2H3
InChIKeyKHRIRFLWEYATER-UHFFFAOYSA-N
XLogP3.34
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol?
The IUPAC name of 3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol (CID 56787422) is 3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol.
What is the SMILES notation for 3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol?
The canonical SMILES for 3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol is CC(c1cccc(O)c1)N(C)Cc1nccn1CC(F)(F)F.
What is the InChIKey of 3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol?
The InChIKey is KHRIRFLWEYATER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-11(12-4-3-5-13(22)8-12)20(2)9-14-19-6-7-21(14)10-15(16,17)18/h3-8,11,22H,9-10H2,1-2H3.
What are the key properties of 3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol?
3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol has a molecular weight of 313.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]ethyl]phenol is sourced from PubChem (CID 56787422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).