1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane

C10H6F18O2 — CID 161274146

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane
SMILESCOC(F)(C(F)(F)F)C(F)(F)C(F)(F)F.COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/2C5H3F9O/c1-15-3(8,5(12,13)14)2(6,7)4(9,10)11;1-15-5(13,14)3(8,9)2(6,7)4(10,11)12/h2*1H3
InChIKeyVEFCXSJFXKMYJZ-UHFFFAOYSA-N
MW500.12 g/mol
LogP6.12
Rot. Bonds5

About 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane

1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane (PubChem CID 161274146) has the molecular formula C10H6F18O2 and a molecular weight of 500.12 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane
PubChem CID161274146
Molecular FormulaC10H6F18O2
Molecular Weight500.12 g/mol
Exact Mass500.01
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane
SMILESCOC(F)(C(F)(F)F)C(F)(F)C(F)(F)F.COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/2C5H3F9O/c1-15-3(8,5(12,13)14)2(6,7)4(9,10)11;1-15-5(13,14)3(8,9)2(6,7)4(10,11)12/h2*1H3
InChIKeyVEFCXSJFXKMYJZ-UHFFFAOYSA-N
XLogP6.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.12
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro(methoxy)methyl]-1,1,1,2,3,3,3-heptafluoropropane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
CID 87992619
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate
CID 175043271
1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane
CID 13450994
1,1,1,2,3,3-hexafluoro-2-methoxy-3-(1,1,1,2-tetrafluoropropan-2-yloxy)propane
CID 90334352
1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane
CID 91447807
1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
CID 87277022
(1,1,2,2,3,3-hexafluoro-3-methoxypropyl) hypofluorite
CID 59010325
1,1,2,3,3,4,5,5,6,6,7,7,7-tridecafluoro-4-methoxyhept-1-ene
CID 150184728
2-[difluoro(methoxy)methyl]-1,1,1,2,3,3,3-heptafluoropropane
CID 4156734
1-bromo-1,1,2,2-tetrafluoro-2-methoxyethane
CID 10921776
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylperoxy)heptane
CID 139654060
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)decane
CID 18625066

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane (CID 161274146) is 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane is COC(F)(C(F)(F)F)C(F)(F)C(F)(F)F.COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane?
The InChIKey is VEFCXSJFXKMYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H3F9O/c1-15-3(8,5(12,13)14)2(6,7)4(9,10)11;1-15-5(13,14)3(8,9)2(6,7)4(10,11)12/h2*1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane?
1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane has a molecular weight of 500.12 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane is sourced from PubChem (CID 161274146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).