5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole

C13H14BrF2N3O — CID 79888041

IUPAC5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1COc1c(F)cc(CBr)cc1F
InChIInChI=1S/C13H14BrF2N3O/c1-8(2)19-12(17-7-18-19)6-20-13-10(15)3-9(5-14)4-11(13)16/h3-4,7-8H,5-6H2,1-2H3
InChIKeyGRSRCUFLLLMNDG-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.61
Rot. Bonds5

About 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole

5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 79888041) has the molecular formula C13H14BrF2N3O and a molecular weight of 346.18 g/mol. Its IUPAC name is 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID79888041
Molecular FormulaC13H14BrF2N3O
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1COc1c(F)cc(CBr)cc1F
InChIInChI=1S/C13H14BrF2N3O/c1-8(2)19-12(17-7-18-19)6-20-13-10(15)3-9(5-14)4-11(13)16/h3-4,7-8H,5-6H2,1-2H3
InChIKeyGRSRCUFLLLMNDG-UHFFFAOYSA-N
XLogP3.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79881908
2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 107739678
5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole
CID 83233379
5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
CID 112613661
N-[[3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]propan-2-amine
CID 79883132
N-[[3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 107687100
2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115962621
2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine
CID 79799765
2-[3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115957641
1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891622
5-(bromomethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79888121
5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
CID 79887890

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole (CID 79888041) is 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1COc1c(F)cc(CBr)cc1F.
What is the InChIKey of 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is GRSRCUFLLLMNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3O/c1-8(2)19-12(17-7-18-19)6-20-13-10(15)3-9(5-14)4-11(13)16/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole?
5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 346.18 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 79888041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).