4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline

C12H13BrFN3 — CID 24948459

IUPAC4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H13BrFN3/c1-2-17(7-9-6-15-8-16-9)10-3-4-11(13)12(14)5-10/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyYAYPSXGAJFMTIM-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.34
Rot. Bonds4

About 4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline

4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline (PubChem CID 24948459) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
PubChem CID24948459
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H13BrFN3/c1-2-17(7-9-6-15-8-16-9)10-3-4-11(13)12(14)5-10/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyYAYPSXGAJFMTIM-UHFFFAOYSA-N
XLogP3.34
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline?
The IUPAC name of 4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline (CID 24948459) is 4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline?
The canonical SMILES for 4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline is CCN(Cc1cnc[nH]1)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline?
The InChIKey is YAYPSXGAJFMTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-2-17(7-9-6-15-8-16-9)10-3-4-11(13)12(14)5-10/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of 4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline?
4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline has a molecular weight of 298.16 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline is sourced from PubChem (CID 24948459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).