Home > Compound List > Compound details
845866-79-7 molecular structure
click picture or here to close

2-iodo-4-(trifluoromethoxy)aniline

ChemBase ID: 100740
Molecular Formular: C7H5F3INO
Molecular Mass: 303.0203796
Monoisotopic Mass: 302.93679645
SMILES and InChIs

SMILES:
Nc1c(cc(cc1)OC(F)(F)F)I
Canonical SMILES:
Nc1ccc(cc1I)OC(F)(F)F
InChI:
InChI=1S/C7H5F3INO/c8-7(9,10)13-4-1-2-6(12)5(11)3-4/h1-3H,12H2
InChIKey:
QDKAGYKFJHVWBK-UHFFFAOYSA-N

Cite this record

CBID:100740 http://www.chembase.cn/molecule-100740.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-4-(trifluoromethoxy)aniline
IUPAC Traditional name
2-iodo-4-(trifluoromethoxy)aniline
Synonyms
4-Amino-3-iodo-alpha,alpha,alpha-trifluoroanisole
2-Iodo-4-(trifluoromethoxy)aniline
CAS Number
845866-79-7
MDL Number
MFCD04972994
PubChem SID
162087382
PubChem CID
2761172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC9571 external link Add to cart Please log in.
Data Source Data ID
PubChem 2761172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5023317  LogD (pH = 7.4) 3.5043502 
Log P 3.504376  Molar Refractivity 47.1912 cm3
Polarizability 19.049755 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle