1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene

C18F34 — CID 175712614

IUPAC1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C1=C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C1(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18F34/c19-5(20)1(3(13(35,36)37,14(38,39)40)7(23,24)9(27,28)11(31,32)17(47,48)49)2(6(5,21)22)4(15(41,42)43,16(44,45)46)8(25,26)10(29,30)12(33,34)18(50,51)52
InChIKeyCKVXPVFBWPUAHE-UHFFFAOYSA-N
MW862.13 g/mol
LogP11.73
Rot. Bonds8

About 1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene

1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene (PubChem CID 175712614) has the molecular formula C18F34 and a molecular weight of 862.13 g/mol. Its IUPAC name is 1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene.

Molecular Properties

Compound Name1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene
PubChem CID175712614
Molecular FormulaC18F34
Molecular Weight862.13 g/mol
Exact Mass861.95
IUPAC Name1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C1=C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C1(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18F34/c19-5(20)1(3(13(35,36)37,14(38,39)40)7(23,24)9(27,28)11(31,32)17(47,48)49)2(6(5,21)22)4(15(41,42)43,16(44,45)46)8(25,26)10(29,30)12(33,34)18(50,51)52
InChIKeyCKVXPVFBWPUAHE-UHFFFAOYSA-N
XLogP11.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.13
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene?
The IUPAC name of 1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene (CID 175712614) is 1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene.
What is the SMILES notation for 1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene?
The canonical SMILES for 1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C1=C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C1(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene?
The InChIKey is CKVXPVFBWPUAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18F34/c19-5(20)1(3(13(35,36)37,14(38,39)40)7(23,24)9(27,28)11(31,32)17(47,48)49)2(6(5,21)22)4(15(41,42)43,16(44,45)46)8(25,26)10(29,30)12(33,34)18(50,51)52.
What are the key properties of 1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene?
1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene has a molecular weight of 862.13 g/mol, XLogP of 11.73, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexan-2-yl]-3,3,4,4-tetrafluorocyclobutene is sourced from PubChem (CID 175712614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).