1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine

C15H15BrF5N3O — CID 56509254

IUPAC1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine
SMILESCN(Cc1cc(Br)ccc1OC(F)F)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C15H15BrF5N3O/c1-23(8-13-22-4-5-24(13)9-15(19,20)21)7-10-6-11(16)2-3-12(10)25-14(17)18/h2-6,14H,7-9H2,1H3
InChIKeySQJHKAMDMTVXSF-UHFFFAOYSA-N
MW428.20 g/mol
LogP4.44
Rot. Bonds7

About 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine

1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine (PubChem CID 56509254) has the molecular formula C15H15BrF5N3O and a molecular weight of 428.20 g/mol. Its IUPAC name is 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine
PubChem CID56509254
Molecular FormulaC15H15BrF5N3O
Molecular Weight428.20 g/mol
Exact Mass427.03
IUPAC Name1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine
SMILESCN(Cc1cc(Br)ccc1OC(F)F)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C15H15BrF5N3O/c1-23(8-13-22-4-5-24(13)9-15(19,20)21)7-10-6-11(16)2-3-12(10)25-14(17)18/h2-6,14H,7-9H2,1H3
InChIKeySQJHKAMDMTVXSF-UHFFFAOYSA-N
XLogP4.44
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine?
The IUPAC name of 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine (CID 56509254) is 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine is CN(Cc1cc(Br)ccc1OC(F)F)Cc1nccn1CC(F)(F)F.
What is the InChIKey of 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine?
The InChIKey is SQJHKAMDMTVXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF5N3O/c1-23(8-13-22-4-5-24(13)9-15(19,20)21)7-10-6-11(16)2-3-12(10)25-14(17)18/h2-6,14H,7-9H2,1H3.
What are the key properties of 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine?
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine has a molecular weight of 428.20 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine is sourced from PubChem (CID 56509254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).