1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol

C19H19F13O — CID 162347531

IUPAC1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
SMILESCC(C(O)c1cccc(C(C)(C)C)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H19F13O/c1-9(12(33)10-6-5-7-11(8-10)13(2,3)4)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5-9,12,33H,1-4H3
InChIKeyMAJPTMADZKJYKY-UHFFFAOYSA-N
MW510.33 g/mol
LogP7.39
Rot. Bonds7

About 1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol

1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol (PubChem CID 162347531) has the molecular formula C19H19F13O and a molecular weight of 510.33 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
PubChem CID162347531
Molecular FormulaC19H19F13O
Molecular Weight510.33 g/mol
Exact Mass510.12
IUPAC Name1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
SMILESCC(C(O)c1cccc(C(C)(C)C)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H19F13O/c1-9(12(33)10-6-5-7-11(8-10)13(2,3)4)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5-9,12,33H,1-4H3
InChIKeyMAJPTMADZKJYKY-UHFFFAOYSA-N
XLogP7.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.33
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
The IUPAC name of 1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol (CID 162347531) is 1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol.
What is the SMILES notation for 1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
The canonical SMILES for 1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol is CC(C(O)c1cccc(C(C)(C)C)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
The InChIKey is MAJPTMADZKJYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F13O/c1-9(12(33)10-6-5-7-11(8-10)13(2,3)4)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5-9,12,33H,1-4H3.
What are the key properties of 1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol has a molecular weight of 510.33 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol is sourced from PubChem (CID 162347531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).