1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane

C12H14F12O — CID 88844228

IUPAC1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane
SMILESCC(C)C(F)(OC(F)(C(C)C)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F12O/c1-5(2)7(13,9(15,16)11(19,20)21)25-8(14,6(3)4)10(17,18)12(22,23)24/h5-6H,1-4H3
InChIKeyZGROZSIGAFAROZ-UHFFFAOYSA-N
MW402.22 g/mol
LogP6.04
Rot. Bonds6

About 1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane

1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane (PubChem CID 88844228) has the molecular formula C12H14F12O and a molecular weight of 402.22 g/mol. Its IUPAC name is 1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane.

Molecular Properties

Compound Name1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane
PubChem CID88844228
Molecular FormulaC12H14F12O
Molecular Weight402.22 g/mol
Exact Mass402.09
IUPAC Name1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane
SMILESCC(C)C(F)(OC(F)(C(C)C)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F12O/c1-5(2)7(13,9(15,16)11(19,20)21)25-8(14,6(3)4)10(17,18)12(22,23)24/h5-6H,1-4H3
InChIKeyZGROZSIGAFAROZ-UHFFFAOYSA-N
XLogP6.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.22
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

1,1,1,2,2,3,5,5,5-Nonafluoro-3-methoxy-4-(trifluoromethyl)pentane
CID 12656408
1,1,1,2-Tetrafluoro-3-methyl-2-(1,1,1,2-tetrafluoro-3-methylbutan-2-yl)oxybutane
CID 18913766
1,1,1,2,3,4,5,5,5-Nonafluoro-2,4-dimethyl-3-propan-2-yloxypentane
CID 19761918
1,1,1,2,2,3,3,5,5,5-Decafluoro-4-methyl-4-(2-methylpropoxy)pentane
CID 19761932
1,1,1,2,3,4,5,5,5-Nonafluoro-2,4-dimethyl-3-(2-methylpropoxy)pentane
CID 19761939
1,1,1,2,2,3,3,5,5,5-Decafluoro-4-methyl-4-(3-methylbutoxy)pentane
CID 19761941
1,1,1,2,2,3,4,5,5,5-Decafluoro-4-methyl-3-(2-methylpropoxy)pentane
CID 19761952
3-Butan-2-yloxy-1,1,1,2,2,3,4,5,5,5-decafluoro-4-methylpentane
CID 19761959
1,1,1,2,2,3,4,5,5,5-Decafluoro-4-methyl-3-propan-2-yloxypentane
CID 19761960
3-Ethoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2,4-dimethylpentane
CID 19761961
1,1,1,2,2,3,3,5,5,5-Decafluoro-4-(3-methylbutoxy)-4-(trifluoromethyl)pentane
CID 19761962
1,1,1,2,2,3,3,5,5,5-Decafluoro-4-(2-methylpropoxy)-4-(trifluoromethyl)pentane
CID 19761970

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane?
The IUPAC name of 1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane (CID 88844228) is 1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane.
What is the SMILES notation for 1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane?
The canonical SMILES for 1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane is CC(C)C(F)(OC(F)(C(C)C)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane?
The InChIKey is ZGROZSIGAFAROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F12O/c1-5(2)7(13,9(15,16)11(19,20)21)25-8(14,6(3)4)10(17,18)12(22,23)24/h5-6H,1-4H3.
What are the key properties of 1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane?
1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane has a molecular weight of 402.22 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 1,1,1,2,2,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoro-4-methylpentan-3-yl)oxy-4-methylpentane is sourced from PubChem (CID 88844228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).