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

C12ClF21 — CID 12600359

IUPAC1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene
SMILESFC(F)(F)C(F)(C1=C(C(Cl)(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/C12ClF21/c13-4(9(23,24)25,10(26,27)28)1-2(5(14,11(29,30)31)12(32,33)34)6(15,16)3(1,7(17,18)19)8(20,21)22
InChIKeyWITAXELTLLEYDP-UHFFFAOYSA-N
MW578.54 g/mol
LogP7.98
Rot. Bonds2

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

1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene (PubChem CID 12600359) has the molecular formula C12ClF21 and a molecular weight of 578.54 g/mol. Its IUPAC name is 1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene.

Molecular Properties

Compound Name1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene
PubChem CID12600359
Molecular FormulaC12ClF21
Molecular Weight578.54 g/mol
Exact Mass577.94
IUPAC Name1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene
SMILESFC(F)(F)C(F)(C1=C(C(Cl)(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/C12ClF21/c13-4(9(23,24)25,10(26,27)28)1-2(5(14,11(29,30)31)12(32,33)34)6(15,16)3(1,7(17,18)19)8(20,21)22
InChIKeyWITAXELTLLEYDP-UHFFFAOYSA-N
XLogP7.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-2-(perfluoro-t-butyl)hexafluorocyclopent-1-ene
CID 15474251
1,3,3,4,4-Pentafluoro-2-[1,1,1,3,3,4,5,5,5-nonafluoro-2,4-bis(trifluoromethyl)pentan-2-yl]cyclobutene
CID 155681385

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene?
The IUPAC name of 1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene (CID 12600359) is 1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene.
What is the SMILES notation for 1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene?
The canonical SMILES for 1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene is FC(F)(F)C(F)(C1=C(C(Cl)(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 1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene?
The InChIKey is WITAXELTLLEYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12ClF21/c13-4(9(23,24)25,10(26,27)28)1-2(5(14,11(29,30)31)12(32,33)34)6(15,16)3(1,7(17,18)19)8(20,21)22.
What are the key properties of 1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene?
1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene has a molecular weight of 578.54 g/mol, XLogP of 7.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)-3,3-difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,4-bis(trifluoromethyl)cyclobutene is sourced from PubChem (CID 12600359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).