but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane

C12H8F16 — CID 175349152

IUPACbut-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane
SMILESC=CCC.FC(F)=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F16.C4H8/c9-2(10)1(4(12,13)7(19,20)21)3(11,6(16,17)18)5(14,15)8(22,23)24;1-3-4-2/h;3H,1,4H2,2H3
InChIKeyARYOHCLMHQPKKY-UHFFFAOYSA-N
MW456.16 g/mol
LogP7.39
Rot. Bonds4

About but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane

but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane (PubChem CID 175349152) has the molecular formula C12H8F16 and a molecular weight of 456.16 g/mol. Its IUPAC name is but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane.

Molecular Properties

Compound Namebut-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane
PubChem CID175349152
Molecular FormulaC12H8F16
Molecular Weight456.16 g/mol
Exact Mass456.04
IUPAC Namebut-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane
SMILESC=CCC.FC(F)=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F16.C4H8/c9-2(10)1(4(12,13)7(19,20)21)3(11,6(16,17)18)5(14,15)8(22,23)24;1-3-4-2/h;3H,1,4H2,2H3
InChIKeyARYOHCLMHQPKKY-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.16
LogP ≤ 57.39
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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Related Compounds

3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane
CID 13116053
1,1,1,2,2,4,5,6,7,7,8,8,9,9,9-pentadecafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)nona-3,5-diene
CID 175349151
1,1,3,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-1-ene
CID 87932326
(E)-1,1,1,3-tetrafluoro-2,2-dimethylhex-3-ene
CID 167058020
but-1-ene;dihydrofluoride
CID 175726295
but-1-ene;ethene
CID 19017343
(Z)-3,4,4,5,5,5-hexafluoropent-2-ene
CID 57455081
ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate
CID 175429588
but-1-ene;2,3-dimethylbut-2-ene
CID 144536519
butane;bis(but-1-ene)
CID 160596310
but-1-ene;methanethiol
CID 174505705
5,6,6,7,7,7-hexafluoro-4-(trifluoromethyl)hepta-1,4-diene
CID 3019663

Frequently Asked Questions

What is the IUPAC name of but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane?
The IUPAC name of but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane (CID 175349152) is but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane.
What is the SMILES notation for but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane?
The canonical SMILES for but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane is C=CCC.FC(F)=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane?
The InChIKey is ARYOHCLMHQPKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F16.C4H8/c9-2(10)1(4(12,13)7(19,20)21)3(11,6(16,17)18)5(14,15)8(22,23)24;1-3-4-2/h;3H,1,4H2,2H3.
What are the key properties of but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane?
but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane has a molecular weight of 456.16 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane is sourced from PubChem (CID 175349152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).