[3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium

C15H16F7Y- — CID 58690121

IUPAC[3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium
SMILESCCC(F)(c1cc[c-]cc1)C(CF)C(F)C(CF)C(F)(F)F.[Y]
InChIInChI=1S/C15H16F7.Y/c1-2-14(19,10-6-4-3-5-7-10)11(8-16)13(18)12(9-17)15(20,21)22;/h4-7,11-13H,2,8-9H2,1H3;/q-1;
InChIKeyMSXSJJFSAVJPQF-UHFFFAOYSA-N
MW418.19 g/mol
LogP5.13
Rot. Bonds7

About [3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium

[3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium (PubChem CID 58690121) has the molecular formula C15H16F7Y- and a molecular weight of 418.19 g/mol. Its IUPAC name is [3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium.

Molecular Properties

Compound Name[3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium
PubChem CID58690121
Molecular FormulaC15H16F7Y-
Molecular Weight418.19 g/mol
Exact Mass418.02
IUPAC Name[3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium
SMILESCCC(F)(c1cc[c-]cc1)C(CF)C(F)C(CF)C(F)(F)F.[Y]
InChIInChI=1S/C15H16F7.Y/c1-2-14(19,10-6-4-3-5-7-10)11(8-16)13(18)12(9-17)15(20,21)22;/h4-7,11-13H,2,8-9H2,1H3;/q-1;
InChIKeyMSXSJJFSAVJPQF-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.19
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium?
The IUPAC name of [3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium (CID 58690121) is [3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium.
What is the SMILES notation for [3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium?
The canonical SMILES for [3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium is CCC(F)(c1cc[c-]cc1)C(CF)C(F)C(CF)C(F)(F)F.[Y].
What is the InChIKey of [3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium?
The InChIKey is MSXSJJFSAVJPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F7.Y/c1-2-14(19,10-6-4-3-5-7-10)11(8-16)13(18)12(9-17)15(20,21)22;/h4-7,11-13H,2,8-9H2,1H3;/q-1;.
What are the key properties of [3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium?
[3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium has a molecular weight of 418.19 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,7,7,7-pentafluoro-4,6-bis(fluoromethyl)heptan-3-yl]benzene;yttrium is sourced from PubChem (CID 58690121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).