1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene

C18H15F15O2 — CID 156765653

IUPAC1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene
SMILESCOc1ccccc1C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C18H15F15O2/c1-11(35-3,9-6-4-5-7-10(9)34-2)8-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h4-7H,8H2,1-3H3
InChIKeyVTTGBKJTCPEJCJ-UHFFFAOYSA-N
MW548.29 g/mol
LogP7.32
Rot. Bonds10

About 1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene

1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene (PubChem CID 156765653) has the molecular formula C18H15F15O2 and a molecular weight of 548.29 g/mol. Its IUPAC name is 1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene.

Molecular Properties

Compound Name1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene
PubChem CID156765653
Molecular FormulaC18H15F15O2
Molecular Weight548.29 g/mol
Exact Mass548.08
IUPAC Name1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene
SMILESCOc1ccccc1C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C18H15F15O2/c1-11(35-3,9-6-4-5-7-10(9)34-2)8-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h4-7H,8H2,1-3H3
InChIKeyVTTGBKJTCPEJCJ-UHFFFAOYSA-N
XLogP7.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.29
LogP ≤ 57.32
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

1-ethoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156763296
1-propoxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763303
1-(2-methylpropoxy)-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763588
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156765220
1-chloro-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene
CID 156764253
1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765217
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763308
1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156763768
1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156765872
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
1-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)-2-propan-2-ylbenzene
CID 156765928
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]undecan-2-ol
CID 156764401

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene?
The IUPAC name of 1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene (CID 156765653) is 1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene.
What is the SMILES notation for 1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene?
The canonical SMILES for 1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene is COc1ccccc1C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC.
What is the InChIKey of 1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene?
The InChIKey is VTTGBKJTCPEJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F15O2/c1-11(35-3,9-6-4-5-7-10(9)34-2)8-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h4-7H,8H2,1-3H3.
What are the key properties of 1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene?
1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene has a molecular weight of 548.29 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene is sourced from PubChem (CID 156765653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).