1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene

C28H16F8I2O — CID 22336558

IUPAC1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene
SMILESFC(F)(c1ccc(Oc2ccc(C(F)(F)C(F)(F)c3cccc(I)c3)cc2)cc1)C(F)(F)c1cccc(I)c1
InChIInChI=1S/C28H16F8I2O/c29-25(30,27(33,34)19-3-1-5-21(37)15-19)17-7-11-23(12-8-17)39-24-13-9-18(10-14-24)26(31,32)28(35,36)20-4-2-6-22(38)16-20/h1-16H
InChIKeyRFODRVLREIUQJS-UHFFFAOYSA-N
MW774.23 g/mol
LogP10.46
Rot. Bonds8

About 1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene

1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene (PubChem CID 22336558) has the molecular formula C28H16F8I2O and a molecular weight of 774.23 g/mol. Its IUPAC name is 1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene
PubChem CID22336558
Molecular FormulaC28H16F8I2O
Molecular Weight774.23 g/mol
Exact Mass773.92
IUPAC Name1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene
SMILESFC(F)(c1ccc(Oc2ccc(C(F)(F)C(F)(F)c3cccc(I)c3)cc2)cc1)C(F)(F)c1cccc(I)c1
InChIInChI=1S/C28H16F8I2O/c29-25(30,27(33,34)19-3-1-5-21(37)15-19)17-7-11-23(12-8-17)39-24-13-9-18(10-14-24)26(31,32)28(35,36)20-4-2-6-22(38)16-20/h1-16H
InChIKeyRFODRVLREIUQJS-UHFFFAOYSA-N
XLogP10.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.23
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-3-[3-[4-(3-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494556
1-fluoro-3-iodobenzene;1-iodo-3-(trifluoromethyl)benzene
CID 161082404
1-iodo-4-[3-[4-(4-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494478
1-fluoro-3-(3-iodophenoxy)benzene
CID 118960389
1-tert-butyl-3-(4-tert-butylphenoxy)benzene
CID 58542650
1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene
CID 141209545
4-[3-(trifluoromethyl)phenoxy]aniline
CID 2760750
4-(3-iodophenoxy)benzonitrile
CID 43137980
1-iodo-4-[4-[4-(4-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494530
2-(3-iodophenyl)-2-methylpropanal
CID 117047010
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
CID 87470163
2,2-difluoro-2-(3-phenoxyphenyl)acetaldehyde
CID 153445299

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene?
The IUPAC name of 1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene (CID 22336558) is 1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene.
What is the SMILES notation for 1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene?
The canonical SMILES for 1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene is FC(F)(c1ccc(Oc2ccc(C(F)(F)C(F)(F)c3cccc(I)c3)cc2)cc1)C(F)(F)c1cccc(I)c1.
What is the InChIKey of 1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene?
The InChIKey is RFODRVLREIUQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F8I2O/c29-25(30,27(33,34)19-3-1-5-21(37)15-19)17-7-11-23(12-8-17)39-24-13-9-18(10-14-24)26(31,32)28(35,36)20-4-2-6-22(38)16-20/h1-16H.
What are the key properties of 1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene?
1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene has a molecular weight of 774.23 g/mol, XLogP of 10.46, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene is sourced from PubChem (CID 22336558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).