4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline

C11H9BrF2IN3 — CID 113253411

IUPAC4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline
SMILESFC(F)n1ccnc1CNc1ccc(Br)c(I)c1
InChIInChI=1S/C11H9BrF2IN3/c12-8-2-1-7(5-9(8)15)17-6-10-16-3-4-18(10)11(13)14/h1-5,11,17H,6H2
InChIKeyPGJSRJACAAMBTM-UHFFFAOYSA-N
MW428.02 g/mol
LogP4.26
Rot. Bonds4

About 4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline

4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline (PubChem CID 113253411) has the molecular formula C11H9BrF2IN3 and a molecular weight of 428.02 g/mol. Its IUPAC name is 4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline.

Molecular Properties

Compound Name4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline
PubChem CID113253411
Molecular FormulaC11H9BrF2IN3
Molecular Weight428.02 g/mol
Exact Mass426.90
IUPAC Name4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline
SMILESFC(F)n1ccnc1CNc1ccc(Br)c(I)c1
InChIInChI=1S/C11H9BrF2IN3/c12-8-2-1-7(5-9(8)15)17-6-10-16-3-4-18(10)11(13)14/h1-5,11,17H,6H2
InChIKeyPGJSRJACAAMBTM-UHFFFAOYSA-N
XLogP4.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.02
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline?
The IUPAC name of 4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline (CID 113253411) is 4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline.
What is the SMILES notation for 4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline?
The canonical SMILES for 4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline is FC(F)n1ccnc1CNc1ccc(Br)c(I)c1.
What is the InChIKey of 4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline?
The InChIKey is PGJSRJACAAMBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2IN3/c12-8-2-1-7(5-9(8)15)17-6-10-16-3-4-18(10)11(13)14/h1-5,11,17H,6H2.
What are the key properties of 4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline?
4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline has a molecular weight of 428.02 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline is sourced from PubChem (CID 113253411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).