2-iodo-N-methyl-N-(trifluoromethyl)aniline

C8H7F3IN — CID 71646899

IUPAC2-iodo-N-methyl-N-(trifluoromethyl)aniline
SMILESCN(c1ccccc1I)C(F)(F)F
InChIInChI=1S/C8H7F3IN/c1-13(8(9,10)11)7-5-3-2-4-6(7)12/h2-5H,1H3
InChIKeyBTSAECAGXWBULI-UHFFFAOYSA-N
MW301.05 g/mol
LogP3.25
Rot. Bonds1

About 2-iodo-N-methyl-N-(trifluoromethyl)aniline

2-iodo-N-methyl-N-(trifluoromethyl)aniline (PubChem CID 71646899) has the molecular formula C8H7F3IN and a molecular weight of 301.05 g/mol. Its IUPAC name is 2-iodo-N-methyl-N-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-iodo-N-methyl-N-(trifluoromethyl)aniline
PubChem CID71646899
Molecular FormulaC8H7F3IN
Molecular Weight301.05 g/mol
Exact Mass300.96
IUPAC Name2-iodo-N-methyl-N-(trifluoromethyl)aniline
SMILESCN(c1ccccc1I)C(F)(F)F
InChIInChI=1S/C8H7F3IN/c1-13(8(9,10)11)7-5-3-2-4-6(7)12/h2-5H,1H3
InChIKeyBTSAECAGXWBULI-UHFFFAOYSA-N
XLogP3.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.05
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-methyl-N-(trifluoromethyl)aniline?
The IUPAC name of 2-iodo-N-methyl-N-(trifluoromethyl)aniline (CID 71646899) is 2-iodo-N-methyl-N-(trifluoromethyl)aniline.
What is the SMILES notation for 2-iodo-N-methyl-N-(trifluoromethyl)aniline?
The canonical SMILES for 2-iodo-N-methyl-N-(trifluoromethyl)aniline is CN(c1ccccc1I)C(F)(F)F.
What is the InChIKey of 2-iodo-N-methyl-N-(trifluoromethyl)aniline?
The InChIKey is BTSAECAGXWBULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3IN/c1-13(8(9,10)11)7-5-3-2-4-6(7)12/h2-5H,1H3.
What are the key properties of 2-iodo-N-methyl-N-(trifluoromethyl)aniline?
2-iodo-N-methyl-N-(trifluoromethyl)aniline has a molecular weight of 301.05 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-methyl-N-(trifluoromethyl)aniline is sourced from PubChem (CID 71646899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).