3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene

C12HF21 — CID 13108421

IUPAC3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene
SMILESFC(F)(F)C(C1=C(C(F)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C1(F)F)C(F)(F)F
InChIInChI=1S/C12HF21/c13-5(11(28,29)30,12(31,32)33)2-1(3(7(16,17)18)8(19,20)21)6(14,15)4(2,9(22,23)24)10(25,26)27/h3H
InChIKeyRNCOVVGZQYFWDQ-UHFFFAOYSA-N
MW544.10 g/mol
LogP7.62
Rot. Bonds2

About 3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene

3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene (PubChem CID 13108421) has the molecular formula C12HF21 and a molecular weight of 544.10 g/mol. Its IUPAC name is 3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene.

Molecular Properties

Compound Name3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene
PubChem CID13108421
Molecular FormulaC12HF21
Molecular Weight544.10 g/mol
Exact Mass543.97
IUPAC Name3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene
SMILESFC(F)(F)C(C1=C(C(F)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C1(F)F)C(F)(F)F
InChIInChI=1S/C12HF21/c13-5(11(28,29)30,12(31,32)33)2-1(3(7(16,17)18)8(19,20)21)6(14,15)4(2,9(22,23)24)10(25,26)27/h3H
InChIKeyRNCOVVGZQYFWDQ-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene with MolForge

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Related Compounds

1,3,3,4,4-Pentafluoro-2-[1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl]cyclobutene
CID 12563821
3,3,4,4-Tetrafluoro-1,2-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]cyclobutene
CID 14007676
1,4,5,5-Tetrafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-bis(trifluoromethyl)cyclopentene
CID 134879577
Perfluoro[1-(1-ethyl-1-methylpropyl)]cyclohexene
CID 550630
1-[1,1,1,3,3,4,4,5,5,5-Decafluoro-2-(trifluoromethyl)pentan-2-yl]-2,3,3,4,4-pentafluorocyclobutene
CID 12563822
3,3-Difluoro-2-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-4,4-bis(trifluoromethyl)-1-[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]cyclobutene
CID 12600358
4,4-Difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)-3,3-bis(trifluoromethyl)cyclobutene
CID 12600360
3,3-Difluoro-1-(1,1,2,2,2-pentafluoroethyl)-2,4,4-tris(trifluoromethyl)cyclobutene
CID 12708036
3,3-Difluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene
CID 13108420
1,3,3,4,4,5,6,6-Octafluoro-2-[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl]-5-(trifluoromethyl)cyclohexene
CID 91695339
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3,3-tris(trifluoromethyl)cyclobutene
CID 54369101
1,2-Bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-bis(trifluoromethyl)cyclobutene
CID 57185538

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene?
The IUPAC name of 3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene (CID 13108421) is 3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene.
What is the SMILES notation for 3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene?
The canonical SMILES for 3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene is FC(F)(F)C(C1=C(C(F)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C1(F)F)C(F)(F)F.
What is the InChIKey of 3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene?
The InChIKey is RNCOVVGZQYFWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HF21/c13-5(11(28,29)30,12(31,32)33)2-1(3(7(16,17)18)8(19,20)21)6(14,15)4(2,9(22,23)24)10(25,26)27/h3H.
What are the key properties of 3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene?
3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene has a molecular weight of 544.10 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene is sourced from PubChem (CID 13108421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).