2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene

C12F16 — CID 13492595

IUPAC2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESFc1c(F)c(F)c2c(c1F)C(F)(F)C2(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12F16/c13-3-1-2(4(14)6(16)5(3)15)8(17,18)7(1,10(20,21)22)9(19,11(23,24)25)12(26,27)28
InChIKeyMVHTYKLSZDSLGW-UHFFFAOYSA-N
MW448.10 g/mol
LogP5.98
Rot. Bonds1

About 2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene

2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 13492595) has the molecular formula C12F16 and a molecular weight of 448.10 g/mol. Its IUPAC name is 2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID13492595
Molecular FormulaC12F16
Molecular Weight448.10 g/mol
Exact Mass447.97
IUPAC Name2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESFc1c(F)c(F)c2c(c1F)C(F)(F)C2(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12F16/c13-3-1-2(4(14)6(16)5(3)15)8(17,18)7(1,10(20,21)22)9(19,11(23,24)25)12(26,27)28
InChIKeyMVHTYKLSZDSLGW-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.10
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene with MolForge

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Related Compounds

2,3,4,5,7,7,8-heptafluoro-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 12566761
(7R,8R)-2,3,4,5,7,8-hexafluoro-7-(1,1,2,2,2-pentafluoroethyl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 125496698
1,1,2,3,4,5,6,6,6a-nonafluoro-1a-(trifluoromethyl)cyclopropa[a]indene
CID 11078885
2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
CID 15312175
2,3,4,5,8,8-hexafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
CID 626457
(3E)-1,1,2,2,4,5,6,7-octafluoro-3-(1,2,2,2-tetrafluoroethylidene)indene
CID 5378372
2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene
CID 12521074
(1,1,2,2,3,3,5,6,7-nonafluoroinden-4-yl)phosphane
CID 134333725
1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene
CID 12588586
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
3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one
CID 175771436
3-(difluoromethylidene)-1,1-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,2-bis(trifluoromethyl)cyclobutane
CID 12636904

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 13492595) is 2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene is Fc1c(F)c(F)c2c(c1F)C(F)(F)C2(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is MVHTYKLSZDSLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F16/c13-3-1-2(4(14)6(16)5(3)15)8(17,18)7(1,10(20,21)22)9(19,11(23,24)25)12(26,27)28.
What are the key properties of 2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 448.10 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,7,7-hexafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 13492595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).