4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline

C13H8F4INO — CID 66100551

IUPAC4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline
SMILESNc1cc(I)c(F)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H8F4INO/c14-9-5-12(11(19)6-10(9)18)20-8-3-1-2-7(4-8)13(15,16)17/h1-6H,19H2
InChIKeyMGRBQHLWRCXTFW-UHFFFAOYSA-N
MW397.11 g/mol
LogP4.82
Rot. Bonds2

About 4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline

4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline (PubChem CID 66100551) has the molecular formula C13H8F4INO and a molecular weight of 397.11 g/mol. Its IUPAC name is 4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline.

Molecular Properties

Compound Name4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline
PubChem CID66100551
Molecular FormulaC13H8F4INO
Molecular Weight397.11 g/mol
Exact Mass396.96
IUPAC Name4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline
SMILESNc1cc(I)c(F)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H8F4INO/c14-9-5-12(11(19)6-10(9)18)20-8-3-1-2-7(4-8)13(15,16)17/h1-6H,19H2
InChIKeyMGRBQHLWRCXTFW-UHFFFAOYSA-N
XLogP4.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.11
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline?
The IUPAC name of 4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline (CID 66100551) is 4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline.
What is the SMILES notation for 4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline?
The canonical SMILES for 4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline is Nc1cc(I)c(F)cc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline?
The InChIKey is MGRBQHLWRCXTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4INO/c14-9-5-12(11(19)6-10(9)18)20-8-3-1-2-7(4-8)13(15,16)17/h1-6H,19H2.
What are the key properties of 4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline?
4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline has a molecular weight of 397.11 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline is sourced from PubChem (CID 66100551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).