2-[difluoro(iodo)methyl]aniline

C7H6F2IN — CID 167085187

IUPAC2-[difluoro(iodo)methyl]aniline
SMILESNc1ccccc1C(F)(F)I
InChIInChI=1S/C7H6F2IN/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2
InChIKeyUFVNLOPKZITWLA-UHFFFAOYSA-N
MW269.03 g/mol
LogP2.75
Rot. Bonds1

About 2-[difluoro(iodo)methyl]aniline

2-[difluoro(iodo)methyl]aniline (PubChem CID 167085187) has the molecular formula C7H6F2IN and a molecular weight of 269.03 g/mol. Its IUPAC name is 2-[difluoro(iodo)methyl]aniline.

Molecular Properties

Compound Name2-[difluoro(iodo)methyl]aniline
PubChem CID167085187
Molecular FormulaC7H6F2IN
Molecular Weight269.03 g/mol
Exact Mass268.95
IUPAC Name2-[difluoro(iodo)methyl]aniline
SMILESNc1ccccc1C(F)(F)I
InChIInChI=1S/C7H6F2IN/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2
InChIKeyUFVNLOPKZITWLA-UHFFFAOYSA-N
XLogP2.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.03
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(iodo)methyl]aniline?
The IUPAC name of 2-[difluoro(iodo)methyl]aniline (CID 167085187) is 2-[difluoro(iodo)methyl]aniline.
What is the SMILES notation for 2-[difluoro(iodo)methyl]aniline?
The canonical SMILES for 2-[difluoro(iodo)methyl]aniline is Nc1ccccc1C(F)(F)I.
What is the InChIKey of 2-[difluoro(iodo)methyl]aniline?
The InChIKey is UFVNLOPKZITWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2IN/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2.
What are the key properties of 2-[difluoro(iodo)methyl]aniline?
2-[difluoro(iodo)methyl]aniline has a molecular weight of 269.03 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(iodo)methyl]aniline is sourced from PubChem (CID 167085187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).