1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane

C12H14F12O — CID 134716405

IUPAC1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane
SMILESCCCCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F
InChIInChI=1S/C12H14F12O/c1-2-3-4-5-25-12(23,24)11(21,22)10(19,20)9(17,18)7(13)6-8(14,15)16/h7H,2-6H2,1H3
InChIKeyQDDYMIRAXGTYQQ-UHFFFAOYSA-N
MW402.22 g/mol
LogP5.98
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane

1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane (PubChem CID 134716405) has the molecular formula C12H14F12O and a molecular weight of 402.22 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane
PubChem CID134716405
Molecular FormulaC12H14F12O
Molecular Weight402.22 g/mol
Exact Mass402.09
IUPAC Name1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane
SMILESCCCCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F
InChIInChI=1S/C12H14F12O/c1-2-3-4-5-25-12(23,24)11(21,22)10(19,20)9(17,18)7(13)6-8(14,15)16/h7H,2-6H2,1H3
InChIKeyQDDYMIRAXGTYQQ-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.22
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Ethyl perfluorooctyl ether
CID 87277037
BIS(1,1,2,2-tetrahydroperfluorooctyl) ether
CID 11828643
1,1,1,2,2,3,3,4,4-Nonafluoro-6-propoxyhexane
CID 44480565
1,1,1,2,2,3,3,4,4-Nonafluoro-6-(pentyloxy)hexane
CID 44480566
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-propoxyoctane
CID 44480567
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-(pentyloxy)octane
CID 44480568
Ether, octyl 1,1,2,2-tetrafluoroethyl
CID 35451
6-(1,1-Difluoroethoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
CID 85753373
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-(trifluoromethoxy)heptane
CID 98454527
Ethyl perfluoroheptyl ether
CID 9909702
(Perfluorohexyl)ethyl ether
CID 87277022
(Trifluoromethyl)decyl ether
CID 11031559

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane (CID 134716405) is 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane is CCCCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane?
The InChIKey is QDDYMIRAXGTYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F12O/c1-2-3-4-5-25-12(23,24)11(21,22)10(19,20)9(17,18)7(13)6-8(14,15)16/h7H,2-6H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane?
1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane has a molecular weight of 402.22 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoro-1-pentoxyheptane is sourced from PubChem (CID 134716405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).