2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene

C20H12F3I3O — CID 144502130

IUPAC2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene
SMILESCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)c(I)c2)c(I)c1I
InChIInChI=1S/C20H12F3I3O/c1-11-2-8-16(19(26)18(11)25)13-5-9-15(17(24)10-13)12-3-6-14(7-4-12)27-20(21,22)23/h2-10H,1H3
InChIKeyBSBXBFFYSJMJQD-UHFFFAOYSA-N
MW706.02 g/mol
LogP8.04
Rot. Bonds3

About 2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene

2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene (PubChem CID 144502130) has the molecular formula C20H12F3I3O and a molecular weight of 706.02 g/mol. Its IUPAC name is 2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene.

Molecular Properties

Compound Name2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene
PubChem CID144502130
Molecular FormulaC20H12F3I3O
Molecular Weight706.02 g/mol
Exact Mass705.80
IUPAC Name2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene
SMILESCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)c(I)c2)c(I)c1I
InChIInChI=1S/C20H12F3I3O/c1-11-2-8-16(19(26)18(11)25)13-5-9-15(17(24)10-13)12-3-6-14(7-4-12)27-20(21,22)23/h2-10H,1H3
InChIKeyBSBXBFFYSJMJQD-UHFFFAOYSA-N
XLogP8.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.02
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene
CID 162591376
1-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodobenzene
CID 144502790
2-iodo-1-methyl-4-(trifluoromethoxy)benzene
CID 146710880
3-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912465
2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260647
2-fluoro-3-iodo-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 133089043
[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 155804270
1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 172649659
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
N-methyl-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 66478855
4-fluoro-2-iodo-1-[3-(trifluoromethoxy)phenyl]benzene
CID 118799410
2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260684

Frequently Asked Questions

What is the IUPAC name of 2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene?
The IUPAC name of 2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene (CID 144502130) is 2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene.
What is the SMILES notation for 2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene?
The canonical SMILES for 2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene is Cc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)c(I)c2)c(I)c1I.
What is the InChIKey of 2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene?
The InChIKey is BSBXBFFYSJMJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3I3O/c1-11-2-8-16(19(26)18(11)25)13-5-9-15(17(24)10-13)12-3-6-14(7-4-12)27-20(21,22)23/h2-10H,1H3.
What are the key properties of 2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene?
2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene has a molecular weight of 706.02 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene is sourced from PubChem (CID 144502130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).