1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane

C8Cl2F16O — CID 2737791

IUPAC1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane
SMILESFC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C8Cl2F16O/c9-5(19,20)1(11,12)3(15,16)7(23,24)27-8(25,26)4(17,18)2(13,14)6(10,21)22
InChIKeyYGAVLUGHTWKNCY-UHFFFAOYSA-N
MW486.96 g/mol
LogP6.39
Rot. Bonds8

About 1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane

1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane (PubChem CID 2737791) has the molecular formula C8Cl2F16O and a molecular weight of 486.96 g/mol. Its IUPAC name is 1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane.

Molecular Properties

Compound Name1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane
PubChem CID2737791
Molecular FormulaC8Cl2F16O
Molecular Weight486.96 g/mol
Exact Mass485.91
IUPAC Name1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane
SMILESFC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C8Cl2F16O/c9-5(19,20)1(11,12)3(15,16)7(23,24)27-8(25,26)4(17,18)2(13,14)6(10,21)22
InChIKeyYGAVLUGHTWKNCY-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane?
The IUPAC name of 1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane (CID 2737791) is 1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane.
What is the SMILES notation for 1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane?
The canonical SMILES for 1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane is FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane?
The InChIKey is YGAVLUGHTWKNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Cl2F16O/c9-5(19,20)1(11,12)3(15,16)7(23,24)27-8(25,26)4(17,18)2(13,14)6(10,21)22.
What are the key properties of 1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane?
1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane has a molecular weight of 486.96 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutoxy)-1,1,2,2,3,3,4,4-octafluorobutane is sourced from PubChem (CID 2737791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).