1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene

C18H19F11O — CID 156765872

IUPAC1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
SMILESCCCc1ccccc1C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C18H19F11O/c1-4-7-11-8-5-6-9-12(11)13(2,30-3)10-14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h5-6,8-9H,4,7,10H2,1-3H3
InChIKeyKFPOBUQUHXVYGJ-UHFFFAOYSA-N
MW460.33 g/mol
LogP6.99
Rot. Bonds9

About 1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene

1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene (PubChem CID 156765872) has the molecular formula C18H19F11O and a molecular weight of 460.33 g/mol. Its IUPAC name is 1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene.

Molecular Properties

Compound Name1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
PubChem CID156765872
Molecular FormulaC18H19F11O
Molecular Weight460.33 g/mol
Exact Mass460.13
IUPAC Name1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
SMILESCCCc1ccccc1C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C18H19F11O/c1-4-7-11-8-5-6-9-12(11)13(2,30-3)10-14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h5-6,8-9H,4,7,10H2,1-3H3
InChIKeyKFPOBUQUHXVYGJ-UHFFFAOYSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 56.99
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-propoxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763303
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-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-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
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol
CID 162347467
1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156763768
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
1-butyl-2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzene
CID 156764039
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-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763308
1-(2-methylpropoxy)-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763588

Frequently Asked Questions

What is the IUPAC name of 1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene?
The IUPAC name of 1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene (CID 156765872) is 1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene.
What is the SMILES notation for 1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene?
The canonical SMILES for 1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene is CCCc1ccccc1C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC.
What is the InChIKey of 1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene?
The InChIKey is KFPOBUQUHXVYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F11O/c1-4-7-11-8-5-6-9-12(11)13(2,30-3)10-14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h5-6,8-9H,4,7,10H2,1-3H3.
What are the key properties of 1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene?
1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene has a molecular weight of 460.33 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene is sourced from PubChem (CID 156765872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).