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

C11H9BrF3N3 — CID 54976624

IUPAC4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCc1ncc[nH]1
InChIInChI=1S/C11H9BrF3N3/c12-7-1-2-9(8(5-7)11(13,14)15)18-6-10-16-3-4-17-10/h1-5,18H,6H2,(H,16,17)
InChIKeyBAZUBCULRCBSGG-UHFFFAOYSA-N
MW320.11 g/mol
LogP3.80
Rot. Bonds3

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

4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline (PubChem CID 54976624) has the molecular formula C11H9BrF3N3 and a molecular weight of 320.11 g/mol. Its IUPAC name is 4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline
PubChem CID54976624
Molecular FormulaC11H9BrF3N3
Molecular Weight320.11 g/mol
Exact Mass318.99
IUPAC Name4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCc1ncc[nH]1
InChIInChI=1S/C11H9BrF3N3/c12-7-1-2-9(8(5-7)11(13,14)15)18-6-10-16-3-4-17-10/h1-5,18H,6H2,(H,16,17)
InChIKeyBAZUBCULRCBSGG-UHFFFAOYSA-N
XLogP3.80
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline (CID 54976624) is 4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)ccc1NCc1ncc[nH]1.
What is the InChIKey of 4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline?
The InChIKey is BAZUBCULRCBSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3/c12-7-1-2-9(8(5-7)11(13,14)15)18-6-10-16-3-4-17-10/h1-5,18H,6H2,(H,16,17).
What are the key properties of 4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline has a molecular weight of 320.11 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 54976624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).