1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane

C6Cl5F9O — CID 12010406

IUPAC1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane
SMILESFC(F)(Cl)C(F)(Cl)OC(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C6Cl5F9O/c7-1(12,3(8,15)16)2(13,14)5(10,19)21-6(11,20)4(9,17)18
InChIKeyHMDPKYWCGQIAMI-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.93
Rot. Bonds6

About 1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane

1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane (PubChem CID 12010406) has the molecular formula C6Cl5F9O and a molecular weight of 436.31 g/mol. Its IUPAC name is 1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane.

Molecular Properties

Compound Name1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane
PubChem CID12010406
Molecular FormulaC6Cl5F9O
Molecular Weight436.31 g/mol
Exact Mass433.82
IUPAC Name1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane
SMILESFC(F)(Cl)C(F)(Cl)OC(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C6Cl5F9O/c7-1(12,3(8,15)16)2(13,14)5(10,19)21-6(11,20)4(9,17)18
InChIKeyHMDPKYWCGQIAMI-UHFFFAOYSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,4,6,7-Hexachloro-1,1,2,5,5,6,7,7-octafluoro-3-oxa-heptane
CID 12010405
1,2-Dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane
CID 16655136
1,3-Dichloro-4-(2,4-dichloro-1,1,2,3,3,4,4-heptafluorobutoxy)-1,1,2,2,3,4,4-heptafluorobutane
CID 22508278
1,2-Dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2-trichloro-1,2-difluoroethoxy)butane
CID 58623361
1,2-Dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane
CID 58623368
1,2-Dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane
CID 58623379
1,1-Dichloro-1,2,2,3,3-pentafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane
CID 59509899
1,1,1-Trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane
CID 59509907
1,2,2-Trichloro-1,1,3,3-tetrafluoro-3-(1,2,2,2-tetrachloro-1-fluoroethoxy)propane
CID 59509913
1,1,3-Trichloro-2,2,3,3-tetrafluoro-1-(1,2,2-trichloro-1,2-difluoroethoxy)propane
CID 59509922
1,1,3-Trichloro-2,2,3,3-tetrafluoro-1-(1,2,2,2-tetrachloro-1-fluoroethoxy)propane
CID 59509923
1,1,2-Trichloro-2,3,3,3-tetrafluoro-1-(1,2,2,2-tetrachloro-1-fluoroethoxy)propane
CID 59509941

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane?
The IUPAC name of 1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane (CID 12010406) is 1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane.
What is the SMILES notation for 1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane?
The canonical SMILES for 1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane is FC(F)(Cl)C(F)(Cl)OC(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl.
What is the InChIKey of 1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane?
The InChIKey is HMDPKYWCGQIAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl5F9O/c7-1(12,3(8,15)16)2(13,14)5(10,19)21-6(11,20)4(9,17)18.
What are the key properties of 1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane?
1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane has a molecular weight of 436.31 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trichloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,2,2,3,4,4-hexafluorobutane is sourced from PubChem (CID 12010406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).