3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline

C10H9BrFN3 — CID 84596515

IUPAC3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline
SMILESFc1ccc(NCc2ncc[nH]2)cc1Br
InChIInChI=1S/C10H9BrFN3/c11-8-5-7(1-2-9(8)12)15-6-10-13-3-4-14-10/h1-5,15H,6H2,(H,13,14)
InChIKeyMQUWNGFIILAHID-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.92
Rot. Bonds3

About 3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline

3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline (PubChem CID 84596515) has the molecular formula C10H9BrFN3 and a molecular weight of 270.11 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline
PubChem CID84596515
Molecular FormulaC10H9BrFN3
Molecular Weight270.11 g/mol
Exact Mass269.00
IUPAC Name3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline
SMILESFc1ccc(NCc2ncc[nH]2)cc1Br
InChIInChI=1S/C10H9BrFN3/c11-8-5-7(1-2-9(8)12)15-6-10-13-3-4-14-10/h1-5,15H,6H2,(H,13,14)
InChIKeyMQUWNGFIILAHID-UHFFFAOYSA-N
XLogP2.92
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline?
The IUPAC name of 3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline (CID 84596515) is 3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline is Fc1ccc(NCc2ncc[nH]2)cc1Br.
What is the InChIKey of 3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline?
The InChIKey is MQUWNGFIILAHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3/c11-8-5-7(1-2-9(8)12)15-6-10-13-3-4-14-10/h1-5,15H,6H2,(H,13,14).
What are the key properties of 3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline?
3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline has a molecular weight of 270.11 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline is sourced from PubChem (CID 84596515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).