1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene

C20H13F3I2O — CID 144502294

IUPAC1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene
SMILESCc1ccc(-c2ccc(-c3cc(I)c(OC(F)(F)F)c(I)c3)cc2)cc1
InChIInChI=1S/C20H13F3I2O/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-17(24)19(18(25)11-16)26-20(21,22)23/h2-11H,1H3
InChIKeyYCCXWBDRWUKROC-UHFFFAOYSA-N
MW580.12 g/mol
LogP7.44
Rot. Bonds3

About 1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene

1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene (PubChem CID 144502294) has the molecular formula C20H13F3I2O and a molecular weight of 580.12 g/mol. Its IUPAC name is 1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene
PubChem CID144502294
Molecular FormulaC20H13F3I2O
Molecular Weight580.12 g/mol
Exact Mass579.90
IUPAC Name1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene
SMILESCc1ccc(-c2ccc(-c3cc(I)c(OC(F)(F)F)c(I)c3)cc2)cc1
InChIInChI=1S/C20H13F3I2O/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-17(24)19(18(25)11-16)26-20(21,22)23/h2-11H,1H3
InChIKeyYCCXWBDRWUKROC-UHFFFAOYSA-N
XLogP7.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.12
LogP ≤ 57.44
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

4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol
CID 177164257
1,3-diiodo-2-(trifluoromethoxy)benzene
CID 151510849
1,3-difluoro-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene
CID 155471458
3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
4-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111068
1,3-diiodo-2-[4-[[2-iodo-4-[2-iodo-6-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]methyl]-3-methylphenyl]-5-[4-(trifluoromethoxy)phenyl]benzene
CID 162566262
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene
CID 21026826
ethane;1,3,5-tris(4-methylphenyl)benzene
CID 91508266
dichloro(difluoro)methane;1,4-xylene
CID 161479390
2-(4-methylphenyl)-1,3-bis(trifluoromethoxy)benzene
CID 87191314

Frequently Asked Questions

What is the IUPAC name of 1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene (CID 144502294) is 1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene is Cc1ccc(-c2ccc(-c3cc(I)c(OC(F)(F)F)c(I)c3)cc2)cc1.
What is the InChIKey of 1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene?
The InChIKey is YCCXWBDRWUKROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3I2O/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-17(24)19(18(25)11-16)26-20(21,22)23/h2-11H,1H3.
What are the key properties of 1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene?
1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene has a molecular weight of 580.12 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 144502294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).