2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene

C14H7F6IO — CID 172676650

IUPAC2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene
SMILESFC(F)(F)Oc1ccc(-c2ccccc2C(F)(F)F)cc1I
InChIInChI=1S/C14H7F6IO/c15-13(16,17)10-4-2-1-3-9(10)8-5-6-12(11(21)7-8)22-14(18,19)20/h1-7H
InChIKeyPXTKQEALUQBYFQ-UHFFFAOYSA-N
MW432.10 g/mol
LogP5.88
Rot. Bonds2

About 2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene

2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene (PubChem CID 172676650) has the molecular formula C14H7F6IO and a molecular weight of 432.10 g/mol. Its IUPAC name is 2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene
PubChem CID172676650
Molecular FormulaC14H7F6IO
Molecular Weight432.10 g/mol
Exact Mass431.94
IUPAC Name2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene
SMILESFC(F)(F)Oc1ccc(-c2ccccc2C(F)(F)F)cc1I
InChIInChI=1S/C14H7F6IO/c15-13(16,17)10-4-2-1-3-9(10)8-5-6-12(11(21)7-8)22-14(18,19)20/h1-7H
InChIKeyPXTKQEALUQBYFQ-UHFFFAOYSA-N
XLogP5.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.10
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene (CID 172676650) is 2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene is FC(F)(F)Oc1ccc(-c2ccccc2C(F)(F)F)cc1I.
What is the InChIKey of 2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene?
The InChIKey is PXTKQEALUQBYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6IO/c15-13(16,17)10-4-2-1-3-9(10)8-5-6-12(11(21)7-8)22-14(18,19)20/h1-7H.
What are the key properties of 2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene?
2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene has a molecular weight of 432.10 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-(trifluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 172676650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).