1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane

C12H22F4O — CID 122638131

IUPAC1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane
SMILESCC(C)CCC(F)(F)OC(F)(F)CCC(C)C
InChIInChI=1S/C12H22F4O/c1-9(2)5-7-11(13,14)17-12(15,16)8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeySOPSVEVMKBCOFQ-UHFFFAOYSA-N
MW258.30 g/mol
LogP5.06
Rot. Bonds8

About 1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane

1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane (PubChem CID 122638131) has the molecular formula C12H22F4O and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane.

Molecular Properties

Compound Name1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane
PubChem CID122638131
Molecular FormulaC12H22F4O
Molecular Weight258.30 g/mol
Exact Mass258.16
IUPAC Name1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane
SMILESCC(C)CCC(F)(F)OC(F)(F)CCC(C)C
InChIInChI=1S/C12H22F4O/c1-9(2)5-7-11(13,14)17-12(15,16)8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeySOPSVEVMKBCOFQ-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.30
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Fluoro-2-methyl-1-(2,2,2-trifluoroethoxy)pentane
CID 10798148
1,1,1-Trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexane
CID 20756248
1-(1,1-Difluoro-3-methylbutoxy)-1,1-difluoro-3-methylbutane
CID 22731629
2-[Difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane
CID 23557659
1,1,1-Trifluoro-5-(2-methylbutoxy)pentane
CID 53640605
2-[Difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane;fluoromethane;1,1,2,2-tetrafluoro-1-(fluoromethoxy)propane
CID 54199223
2-[Difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1-trifluoro-4-(trifluoromethyl)hexane;fluoromethane
CID 54203988
2-[Difluoro(1,1,2-trifluoroethoxy)methyl]-1,1,1-trifluoro-4-(trifluoromethyl)hexane
CID 54203989
1-(1,1-Difluoro-2-methylpropoxy)-4-methylpentane
CID 58422609
2-[Difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-1,1,1,4,5,5,5-heptafluoropentane
CID 58451690
1,1,1,2,3,4,5,5,5-Nonafluoro-2-(propoxymethyl)-4-(trifluoromethyl)pentane
CID 58901193
1,1-Difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3-(trifluoromethyl)hexane
CID 58918823

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane?
The IUPAC name of 1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane (CID 122638131) is 1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane.
What is the SMILES notation for 1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane?
The canonical SMILES for 1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane is CC(C)CCC(F)(F)OC(F)(F)CCC(C)C.
What is the InChIKey of 1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane?
The InChIKey is SOPSVEVMKBCOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F4O/c1-9(2)5-7-11(13,14)17-12(15,16)8-6-10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane?
1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane has a molecular weight of 258.30 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoro-4-methylpentoxy)-1,1-difluoro-4-methylpentane is sourced from PubChem (CID 122638131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).