1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene

C16H17F9O2 — CID 156763329

IUPAC1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1OC(C)C
InChIInChI=1S/C16H17F9O2/c1-9(2)27-11-7-5-4-6-10(11)12(26-3)8-13(17,18)14(19,20)15(21,22)16(23,24)25/h4-7,9,12H,8H2,1-3H3
InChIKeyVQJTZESXPSTNDR-UHFFFAOYSA-N
MW412.29 g/mol
LogP6.02
Rot. Bonds8

About 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene

1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene (PubChem CID 156763329) has the molecular formula C16H17F9O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene
PubChem CID156763329
Molecular FormulaC16H17F9O2
Molecular Weight412.29 g/mol
Exact Mass412.11
IUPAC Name1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1OC(C)C
InChIInChI=1S/C16H17F9O2/c1-9(2)27-11-7-5-4-6-10(11)12(26-3)8-13(17,18)14(19,20)15(21,22)16(23,24)25/h4-7,9,12H,8H2,1-3H3
InChIKeyVQJTZESXPSTNDR-UHFFFAOYSA-N
XLogP6.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene with MolForge

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Related Compounds

1-[(2-methylpropan-2-yl)oxy]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156763785
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2-propan-2-yloxyphenyl)nonan-1-ol
CID 156763821
1-butoxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156763900
1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763110
1-butan-2-yl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763827
1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156764159
1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-4-propan-2-yloxybenzene
CID 156765990
methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate
CID 156765270
1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene
CID 132512772
1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene
CID 156763741
1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
CID 156764387
1-ethoxy-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene
CID 156765471

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene (CID 156763329) is 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene is COC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1OC(C)C.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene?
The InChIKey is VQJTZESXPSTNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F9O2/c1-9(2)27-11-7-5-4-6-10(11)12(26-3)8-13(17,18)14(19,20)15(21,22)16(23,24)25/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene?
1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene has a molecular weight of 412.29 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene is sourced from PubChem (CID 156763329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).