1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane

C12H7F19O — CID 135287934

IUPAC1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane
SMILESCCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F19O/c1-2-3-32-12(30,31)9(22,23)8(20,21)7(18,19)6(16,17)5(14,15)4(13,10(24,25)26)11(27,28)29/h2-3H2,1H3
InChIKeyLYHFVVIFNRJKEB-UHFFFAOYSA-N
MW528.15 g/mol
LogP7.02
Rot. Bonds9

About 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane (PubChem CID 135287934) has the molecular formula C12H7F19O and a molecular weight of 528.15 g/mol. Its IUPAC name is 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane.

Molecular Properties

Compound Name1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane
PubChem CID135287934
Molecular FormulaC12H7F19O
Molecular Weight528.15 g/mol
Exact Mass528.02
IUPAC Name1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane
SMILESCCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F19O/c1-2-3-32-12(30,31)9(22,23)8(20,21)7(18,19)6(16,17)5(14,15)4(13,10(24,25)26)11(27,28)29/h2-3H2,1H3
InChIKeyLYHFVVIFNRJKEB-UHFFFAOYSA-N
XLogP7.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.15
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane with MolForge

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Related Compounds

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CID 22450708
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CID 175046926
2-[difluoro(propoxy)methyl]-1,1,1,2,3,3,4-heptafluorobutane
CID 58957484
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)octane
CID 71328605
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
chloro-(1,1,2,2,3,3-hexafluoro-3-propoxypropyl)-methylsilane
CID 173043231
2-butoxy-1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane
CID 150873626
1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-6-propoxyheptane
CID 87689733
1,1,1,2,2,3,3,5,5,5-decafluoro-4-propoxy-4-(trifluoromethyl)pentane
CID 15006619
[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate
CID 23505130
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane?
The IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane (CID 135287934) is 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane.
What is the SMILES notation for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane?
The canonical SMILES for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane is CCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane?
The InChIKey is LYHFVVIFNRJKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F19O/c1-2-3-32-12(30,31)9(22,23)8(20,21)7(18,19)6(16,17)5(14,15)4(13,10(24,25)26)11(27,28)29/h2-3H2,1H3.
What are the key properties of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane?
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane has a molecular weight of 528.15 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-propoxy-2-(trifluoromethyl)octane is sourced from PubChem (CID 135287934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).