3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol

C11H11F5O — CID 162511319

IUPAC3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol
SMILESCc1ccc(C(C)(O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H11F5O/c1-7-3-5-8(6-4-7)9(2,17)10(12,13)11(14,15)16/h3-6,17H,1-2H3
InChIKeyKHNASMVXEUWRLP-UHFFFAOYSA-N
MW254.20 g/mol
LogP3.40
Rot. Bonds2

About 3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol

3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol (PubChem CID 162511319) has the molecular formula C11H11F5O and a molecular weight of 254.20 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol
PubChem CID162511319
Molecular FormulaC11H11F5O
Molecular Weight254.20 g/mol
Exact Mass254.07
IUPAC Name3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol
SMILESCc1ccc(C(C)(O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H11F5O/c1-7-3-5-8(6-4-7)9(2,17)10(12,13)11(14,15)16/h3-6,17H,1-2H3
InChIKeyKHNASMVXEUWRLP-UHFFFAOYSA-N
XLogP3.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 53.40
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 3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol?
The IUPAC name of 3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol (CID 162511319) is 3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol?
The canonical SMILES for 3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol is Cc1ccc(C(C)(O)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol?
The InChIKey is KHNASMVXEUWRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5O/c1-7-3-5-8(6-4-7)9(2,17)10(12,13)11(14,15)16/h3-6,17H,1-2H3.
What are the key properties of 3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol?
3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol has a molecular weight of 254.20 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-2-(4-methylphenyl)butan-2-ol is sourced from PubChem (CID 162511319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).