1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine

C13H14BrF2N3O — CID 119152114

IUPAC1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine
SMILESCOc1c(Br)cccc1CNCc1nccn1C(F)F
InChIInChI=1S/C13H14BrF2N3O/c1-20-12-9(3-2-4-10(12)14)7-17-8-11-18-5-6-19(11)13(15)16/h2-6,13,17H,7-8H2,1H3
InChIKeyZYVDMUPJUOGUNJ-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.34
Rot. Bonds6

About 1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine

1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine (PubChem CID 119152114) has the molecular formula C13H14BrF2N3O and a molecular weight of 346.18 g/mol. Its IUPAC name is 1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine
PubChem CID119152114
Molecular FormulaC13H14BrF2N3O
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine
SMILESCOc1c(Br)cccc1CNCc1nccn1C(F)F
InChIInChI=1S/C13H14BrF2N3O/c1-20-12-9(3-2-4-10(12)14)7-17-8-11-18-5-6-19(11)13(15)16/h2-6,13,17H,7-8H2,1H3
InChIKeyZYVDMUPJUOGUNJ-UHFFFAOYSA-N
XLogP3.34
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine?
The IUPAC name of 1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine (CID 119152114) is 1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine is COc1c(Br)cccc1CNCc1nccn1C(F)F.
What is the InChIKey of 1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine?
The InChIKey is ZYVDMUPJUOGUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3O/c1-20-12-9(3-2-4-10(12)14)7-17-8-11-18-5-6-19(11)13(15)16/h2-6,13,17H,7-8H2,1H3.
What are the key properties of 1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine?
1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine has a molecular weight of 346.18 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methoxyphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine is sourced from PubChem (CID 119152114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).