1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene

C28H16Cl2F8O — CID 22336566

IUPAC1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene
SMILESFC(F)(c1ccc(Oc2ccc(C(F)(F)C(F)(F)c3cccc(Cl)c3)cc2)cc1)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C28H16Cl2F8O/c29-21-5-1-3-19(15-21)27(35,36)25(31,32)17-7-11-23(12-8-17)39-24-13-9-18(10-14-24)26(33,34)28(37,38)20-4-2-6-22(30)16-20/h1-16H
InChIKeyXTJPZUQGRMQCBT-UHFFFAOYSA-N
MW591.33 g/mol
LogP10.55
Rot. Bonds8

About 1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene

1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene (PubChem CID 22336566) has the molecular formula C28H16Cl2F8O and a molecular weight of 591.33 g/mol. Its IUPAC name is 1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene
PubChem CID22336566
Molecular FormulaC28H16Cl2F8O
Molecular Weight591.33 g/mol
Exact Mass590.05
IUPAC Name1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene
SMILESFC(F)(c1ccc(Oc2ccc(C(F)(F)C(F)(F)c3cccc(Cl)c3)cc2)cc1)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C28H16Cl2F8O/c29-21-5-1-3-19(15-21)27(35,36)25(31,32)17-7-11-23(12-8-17)39-24-13-9-18(10-14-24)26(33,34)28(37,38)20-4-2-6-22(30)16-20/h1-16H
InChIKeyXTJPZUQGRMQCBT-UHFFFAOYSA-N
XLogP10.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.33
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene 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 1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene?
The IUPAC name of 1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene (CID 22336566) is 1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene.
What is the SMILES notation for 1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene?
The canonical SMILES for 1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene is FC(F)(c1ccc(Oc2ccc(C(F)(F)C(F)(F)c3cccc(Cl)c3)cc2)cc1)C(F)(F)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene?
The InChIKey is XTJPZUQGRMQCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2F8O/c29-21-5-1-3-19(15-21)27(35,36)25(31,32)17-7-11-23(12-8-17)39-24-13-9-18(10-14-24)26(33,34)28(37,38)20-4-2-6-22(30)16-20/h1-16H.
What are the key properties of 1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene?
1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene has a molecular weight of 591.33 g/mol, XLogP of 10.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-[4-[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene is sourced from PubChem (CID 22336566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).