1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene

C22H17F13O — CID 156763768

IUPAC1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1-c1ccccc1
InChIInChI=1S/C22H17F13O/c1-16(36-2,15-11-7-6-10-14(15)13-8-4-3-5-9-13)12-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h3-11H,12H2,1-2H3
InChIKeyOJCRHTBHHDJCRD-UHFFFAOYSA-N
MW544.35 g/mol
LogP8.34
Rot. Bonds9

About 1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene

1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene (PubChem CID 156763768) has the molecular formula C22H17F13O and a molecular weight of 544.35 g/mol. Its IUPAC name is 1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene.

Molecular Properties

Compound Name1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
PubChem CID156763768
Molecular FormulaC22H17F13O
Molecular Weight544.35 g/mol
Exact Mass544.11
IUPAC Name1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1-c1ccccc1
InChIInChI=1S/C22H17F13O/c1-16(36-2,15-11-7-6-10-14(15)13-8-4-3-5-9-13)12-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h3-11H,12H2,1-2H3
InChIKeyOJCRHTBHHDJCRD-UHFFFAOYSA-N
XLogP8.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.35
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
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
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
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-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156765872
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-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)-2-propan-2-ylbenzene
CID 156765928
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763308
1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763952

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene?
The IUPAC name of 1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene (CID 156763768) is 1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene.
What is the SMILES notation for 1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene?
The canonical SMILES for 1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene is COC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1-c1ccccc1.
What is the InChIKey of 1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene?
The InChIKey is OJCRHTBHHDJCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F13O/c1-16(36-2,15-11-7-6-10-14(15)13-8-4-3-5-9-13)12-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h3-11H,12H2,1-2H3.
What are the key properties of 1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene?
1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene has a molecular weight of 544.35 g/mol, XLogP of 8.34, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene is sourced from PubChem (CID 156763768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).