4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

C11H11BrFN3 — CID 62747259

IUPAC4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCc1[nH]cnc1CNc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFN3/c1-7-11(16-6-15-7)5-14-10-3-2-8(12)4-9(10)13/h2-4,6,14H,5H2,1H3,(H,15,16)
InChIKeyDJFQISDVJRGHNT-UHFFFAOYSA-N
MW284.13 g/mol
LogP3.23
Rot. Bonds3

About 4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (PubChem CID 62747259) has the molecular formula C11H11BrFN3 and a molecular weight of 284.13 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
PubChem CID62747259
Molecular FormulaC11H11BrFN3
Molecular Weight284.13 g/mol
Exact Mass283.01
IUPAC Name4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCc1[nH]cnc1CNc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFN3/c1-7-11(16-6-15-7)5-14-10-3-2-8(12)4-9(10)13/h2-4,6,14H,5H2,1H3,(H,15,16)
InChIKeyDJFQISDVJRGHNT-UHFFFAOYSA-N
XLogP3.23
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (CID 62747259) is 4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is Cc1[nH]cnc1CNc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The InChIKey is DJFQISDVJRGHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3/c1-7-11(16-6-15-7)5-14-10-3-2-8(12)4-9(10)13/h2-4,6,14H,5H2,1H3,(H,15,16).
What are the key properties of 4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline has a molecular weight of 284.13 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is sourced from PubChem (CID 62747259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).