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

C30H16Cl2F12O — CID 22603562

IUPAC1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene
SMILESFC(F)(c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)c3cccc(Cl)c3)cc2)cc1)C(F)(F)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C30H16Cl2F12O/c31-21-5-1-3-19(15-21)27(37,38)29(41,42)25(33,34)17-7-11-23(12-8-17)45-24-13-9-18(10-14-24)26(35,36)30(43,44)28(39,40)20-4-2-6-22(32)16-20/h1-16H
InChIKeyXTDMXRJJJZDGOD-UHFFFAOYSA-N
MW691.34 g/mol
LogP11.82
Rot. Bonds10

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

1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene (PubChem CID 22603562) has the molecular formula C30H16Cl2F12O and a molecular weight of 691.34 g/mol. Its IUPAC name is 1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene
PubChem CID22603562
Molecular FormulaC30H16Cl2F12O
Molecular Weight691.34 g/mol
Exact Mass690.04
IUPAC Name1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene
SMILESFC(F)(c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)c3cccc(Cl)c3)cc2)cc1)C(F)(F)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C30H16Cl2F12O/c31-21-5-1-3-19(15-21)27(37,38)29(41,42)25(33,34)17-7-11-23(12-8-17)45-24-13-9-18(10-14-24)26(35,36)30(43,44)28(39,40)20-4-2-6-22(32)16-20/h1-16H
InChIKeyXTDMXRJJJZDGOD-UHFFFAOYSA-N
XLogP11.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.34
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene?
The IUPAC name of 1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene (CID 22603562) is 1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene.
What is the SMILES notation for 1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene?
The canonical SMILES for 1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene is FC(F)(c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)c3cccc(Cl)c3)cc2)cc1)C(F)(F)C(F)(F)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene?
The InChIKey is XTDMXRJJJZDGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16Cl2F12O/c31-21-5-1-3-19(15-21)27(37,38)29(41,42)25(33,34)17-7-11-23(12-8-17)45-24-13-9-18(10-14-24)26(35,36)30(43,44)28(39,40)20-4-2-6-22(32)16-20/h1-16H.
What are the key properties of 1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene?
1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene has a molecular weight of 691.34 g/mol, XLogP of 11.82, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-[4-[4-[3-(3-chlorophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene is sourced from PubChem (CID 22603562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).