methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene

C12H13F13O — CID 158643437

IUPACmethane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene
SMILESC.C=C(C(F)(F)F)C(F)(F)C(F)(F)COCC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F13O.CH4/c1-5(9(16,17)18)8(14,15)7(12,13)4-25-3-6(2,10(19,20)21)11(22,23)24;/h1,3-4H2,2H3;1H4
InChIKeyIARAHGNKBONQIN-UHFFFAOYSA-N
MW420.21 g/mol
LogP6.16
Rot. Bonds6

About methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene

methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene (PubChem CID 158643437) has the molecular formula C12H13F13O and a molecular weight of 420.21 g/mol. Its IUPAC name is methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene.

Molecular Properties

Compound Namemethane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene
PubChem CID158643437
Molecular FormulaC12H13F13O
Molecular Weight420.21 g/mol
Exact Mass420.08
IUPAC Namemethane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene
SMILESC.C=C(C(F)(F)F)C(F)(F)C(F)(F)COCC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F13O.CH4/c1-5(9(16,17)18)8(14,15)7(12,13)4-25-3-6(2,10(19,20)21)11(22,23)24;/h1,3-4H2,2H3;1H4
InChIKeyIARAHGNKBONQIN-UHFFFAOYSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.21
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3,3,4,4-Tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene
CID 20802292
2,3,3,4,4-Pentafluoro-6-methoxyhex-1-ene
CID 22897553
3-Fluoro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2-(trifluoromethyl)pent-1-ene
CID 57838217
4-Methyl-5-(2,3,3,3-tetrafluoro-2-methylpropoxy)-2-(trifluoromethyl)pent-1-ene
CID 58936755
6-Ethoxy-1,1-difluorohex-1-ene
CID 91078191
5-(1,1-Difluoropropoxy)-4,4,5,5-tetrafluoro-2-methylpent-1-ene
CID 130460440
5,5,5-Trifluoro-4-(2,2,4,4,5,5,5-heptafluoropentoxy)-2-methylpent-1-ene
CID 160189808
5-Ethoxy-4,4-difluoro-2-methylpent-1-ene
CID 163738849
5-(2-Fluoroethoxy)-2-methylpent-1-ene
CID 178671110
2-(Difluoromethyl)-5-methoxypent-1-ene
CID 178823549
3-(Difluoromethylidene)-1-ethoxypentane
CID 144519441
3-Fluoro-2,3-dimethyl-5-(2,2,2-trifluoroethoxy)pent-1-ene
CID 162608292

Frequently Asked Questions

What is the IUPAC name of methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene?
The IUPAC name of methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene (CID 158643437) is methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene.
What is the SMILES notation for methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene?
The canonical SMILES for methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene is C.C=C(C(F)(F)F)C(F)(F)C(F)(F)COCC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene?
The InChIKey is IARAHGNKBONQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F13O.CH4/c1-5(9(16,17)18)8(14,15)7(12,13)4-25-3-6(2,10(19,20)21)11(22,23)24;/h1,3-4H2,2H3;1H4.
What are the key properties of methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene?
methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene has a molecular weight of 420.21 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3,3,4,4-tetrafluoro-2-(trifluoromethyl)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]pent-1-ene is sourced from PubChem (CID 158643437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).