1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene

C9F16 — CID 175078748

IUPAC1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene
SMILESFC1=C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C9F16/c10-2-1(4(11,12)5(2,13)14)3(7(17,18)19,8(20,21)22)6(15,16)9(23,24)25
InChIKeyDGEKKHDAQBPAET-UHFFFAOYSA-N
MW412.07 g/mol
LogP5.80
Rot. Bonds2

About 1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene

1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene (PubChem CID 175078748) has the molecular formula C9F16 and a molecular weight of 412.07 g/mol. Its IUPAC name is 1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene.

Molecular Properties

Compound Name1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene
PubChem CID175078748
Molecular FormulaC9F16
Molecular Weight412.07 g/mol
Exact Mass411.97
IUPAC Name1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene
SMILESFC1=C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C9F16/c10-2-1(4(11,12)5(2,13)14)3(7(17,18)19,8(20,21)22)6(15,16)9(23,24)25
InChIKeyDGEKKHDAQBPAET-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.07
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene?
The IUPAC name of 1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene (CID 175078748) is 1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene.
What is the SMILES notation for 1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene?
The canonical SMILES for 1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene is FC1=C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C1(F)F.
What is the InChIKey of 1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene?
The InChIKey is DGEKKHDAQBPAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F16/c10-2-1(4(11,12)5(2,13)14)3(7(17,18)19,8(20,21)22)6(15,16)9(23,24)25.
What are the key properties of 1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene?
1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene has a molecular weight of 412.07 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4,4-pentafluoro-2-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]cyclobutene is sourced from PubChem (CID 175078748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).