3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane

C12H9F15 — CID 13116053

IUPAC3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane
SMILESCCCCC(C(=C(F)F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F15/c1-2-3-4-7(10(19,20)21,9(17,18)12(25,26)27)5(6(13)14)8(15,16)11(22,23)24/h2-4H2,1H3
InChIKeyPAUSQOIQHLNKFI-UHFFFAOYSA-N
MW438.17 g/mol
LogP7.27
Rot. Bonds6

About 3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane

3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane (PubChem CID 13116053) has the molecular formula C12H9F15 and a molecular weight of 438.17 g/mol. Its IUPAC name is 3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane.

Molecular Properties

Compound Name3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane
PubChem CID13116053
Molecular FormulaC12H9F15
Molecular Weight438.17 g/mol
Exact Mass438.05
IUPAC Name3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane
SMILESCCCCC(C(=C(F)F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F15/c1-2-3-4-7(10(19,20)21,9(17,18)12(25,26)27)5(6(13)14)8(15,16)11(22,23)24/h2-4H2,1H3
InChIKeyPAUSQOIQHLNKFI-UHFFFAOYSA-N
XLogP7.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.17
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

but-1-ene;4-(difluoromethylidene)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-3-(trifluoromethyl)hexane
CID 175349152
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
1,1,1,2,2,3,3-heptafluoro-4-methyloctan-4-ol
CID 154267693
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
6-butyl-6-fluoroundecane
CID 11424735
4-(trifluoromethyl)octan-4-ol
CID 89097510
5,5-difluorononane
CID 21410163
1,1,1,2,2-pentafluoro-3-methylnonan-3-ol
CID 154220543
ethane;1,1,1,2,2-pentafluorohexane
CID 167481670
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405
1,1,2,3,3,4,4-heptafluorododec-1-ene
CID 154155860
iron(3+);1,1,1-trifluoropentane
CID 161198772

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane?
The IUPAC name of 3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane (CID 13116053) is 3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane.
What is the SMILES notation for 3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane?
The canonical SMILES for 3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane is CCCCC(C(=C(F)F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane?
The InChIKey is PAUSQOIQHLNKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F15/c1-2-3-4-7(10(19,20)21,9(17,18)12(25,26)27)5(6(13)14)8(15,16)11(22,23)24/h2-4H2,1H3.
What are the key properties of 3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane?
3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane has a molecular weight of 438.17 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylidene)-1,1,1,2,2-pentafluoro-4-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)octane is sourced from PubChem (CID 13116053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).