1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol

C18H17F13O — CID 156764453

IUPAC1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
SMILESCC(C)(C)c1ccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H17F13O/c1-12(2,3)10-6-4-9(5-7-10)11(32)8-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h4-7,11,32H,8H2,1-3H3
InChIKeyQGSIHFWPXABZEP-UHFFFAOYSA-N
MW496.31 g/mol
LogP7.15
Rot. Bonds7

About 1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol

1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol (PubChem CID 156764453) has the molecular formula C18H17F13O and a molecular weight of 496.31 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
PubChem CID156764453
Molecular FormulaC18H17F13O
Molecular Weight496.31 g/mol
Exact Mass496.11
IUPAC Name1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
SMILESCC(C)(C)c1ccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H17F13O/c1-12(2,3)10-6-4-9(5-7-10)11(32)8-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h4-7,11,32H,8H2,1-3H3
InChIKeyQGSIHFWPXABZEP-UHFFFAOYSA-N
XLogP7.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.31
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(4-methylphenyl)heptan-1-ol
CID 156764052
1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156765452
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol
CID 156763095
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol
CID 156764773
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-methoxyphenyl)octan-1-ol
CID 156764544
1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol
CID 156765433
1-tert-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156765107
3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol
CID 156766061
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol
CID 156765512
1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156763031
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(3-methoxyphenyl)heptan-1-ol
CID 156764306
(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
CID 177450380

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
The IUPAC name of 1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol (CID 156764453) is 1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
The canonical SMILES for 1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol is CC(C)(C)c1ccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
The InChIKey is QGSIHFWPXABZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F13O/c1-12(2,3)10-6-4-9(5-7-10)11(32)8-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h4-7,11,32H,8H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol has a molecular weight of 496.31 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol is sourced from PubChem (CID 156764453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).