1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane

C10H6F16O — CID 57046444

IUPAC1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane
SMILESCC(F)(C(F)(F)F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(C)(F)C(F)(F)F
InChIInChI=1S/C10H6F16O/c1-3(11,7(17,18)19)5(13,14)9(23,24)27-10(25,26)6(15,16)4(2,12)8(20,21)22/h1-2H3
InChIKeyYYDHYHKPIQRUNM-UHFFFAOYSA-N
MW446.13 g/mol
LogP6.04
Rot. Bonds6

About 1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane

1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane (PubChem CID 57046444) has the molecular formula C10H6F16O and a molecular weight of 446.13 g/mol. Its IUPAC name is 1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane.

Molecular Properties

Compound Name1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane
PubChem CID57046444
Molecular FormulaC10H6F16O
Molecular Weight446.13 g/mol
Exact Mass446.02
IUPAC Name1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane
SMILESCC(F)(C(F)(F)F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(C)(F)C(F)(F)F
InChIInChI=1S/C10H6F16O/c1-3(11,7(17,18)19)5(13,14)9(23,24)27-10(25,26)6(15,16)4(2,12)8(20,21)22/h1-2H3
InChIKeyYYDHYHKPIQRUNM-UHFFFAOYSA-N
XLogP6.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.13
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoroethyl-1,1,2,2-tetrafluoroethyl ether
CID 87337995
2-(Difluoromethyl)-4-[3-(difluoromethyl)-2,2,3,4,4,4-hexafluorobutoxy]-1,1,1,2,3,3-hexafluorobutane
CID 18798724
4-Ethoxy-1,1,1,2,3,3-hexafluoro-2-(trifluoromethyl)butane
CID 19063479
2-[Difluoro-[1,1,3,3,3-pentafluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]-1,1,1,3,3,3-hexafluoro-2-methylpropane
CID 21549408
1,1,3,3,4,4-Hexafluoro-1-(1,1,3,3,4,4-hexafluorobutoxy)butane
CID 22721475
1-(1,1-Difluoro-3-methylbutoxy)-1,1-difluoro-3-methylbutane
CID 22731629
1,1,2,2,3,3,4-Heptafluoro-1-(1,1,2,2,3,3,4-heptafluorobutoxy)butane
CID 23120856
2-[Difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,2,3,4,4,4-octafluorobutane
CID 23529537
2-[Difluoro(1,1,2,2-tetrafluoroethoxy)methyl]-1,1,1,2,3,4,4,4-octafluorobutane
CID 53645780
2-[Difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,2,3,4,4,4-octafluorobutane;ethane;fluoromethane;1,1,1,2,4,4,4-heptafluorobutane
CID 54061669
1,1,1,2,3,3-Hexafluoro-4-[2,2,3,4,4,4-hexafluoro-3-(trifluoromethyl)butoxy]-2-(trifluoromethyl)butane
CID 54423555
2-[Difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,2,3,4,4,4-octafluorobutane;fluoromethane
CID 54483821

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane?
The IUPAC name of 1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane (CID 57046444) is 1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane.
What is the SMILES notation for 1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane?
The canonical SMILES for 1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane is CC(F)(C(F)(F)F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(C)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane?
The InChIKey is YYDHYHKPIQRUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F16O/c1-3(11,7(17,18)19)5(13,14)9(23,24)27-10(25,26)6(15,16)4(2,12)8(20,21)22/h1-2H3.
What are the key properties of 1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane?
1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane has a molecular weight of 446.13 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,4,4-octafluoro-2-methyl-4-(1,1,2,2,3,4,4,4-octafluoro-3-methylbutoxy)butane is sourced from PubChem (CID 57046444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).