3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline

C13H15BrFN3 — CID 24947891

IUPAC3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(Cc1cnc[nH]1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3/c1-9(2)18(7-10-6-16-8-17-10)11-3-4-13(15)12(14)5-11/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKeyNMXWHAZMPVLNKY-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.73
Rot. Bonds4

About 3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline

3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline (PubChem CID 24947891) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
PubChem CID24947891
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(Cc1cnc[nH]1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3/c1-9(2)18(7-10-6-16-8-17-10)11-3-4-13(15)12(14)5-11/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKeyNMXWHAZMPVLNKY-UHFFFAOYSA-N
XLogP3.73
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
The IUPAC name of 3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline (CID 24947891) is 3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
The canonical SMILES for 3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline is CC(C)N(Cc1cnc[nH]1)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
The InChIKey is NMXWHAZMPVLNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-9(2)18(7-10-6-16-8-17-10)11-3-4-13(15)12(14)5-11/h3-6,8-9H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline has a molecular weight of 312.19 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline is sourced from PubChem (CID 24947891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).