4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol

C12H10F8O — CID 156764671

IUPAC4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol
SMILESCC(O)(CC(F)(F)C(F)(F)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C12H10F8O/c1-9(21,7-2-4-8(13)5-3-7)6-10(14,15)11(16,17)12(18,19)20/h2-5,21H,6H2,1H3
InChIKeyPZRBMNBOBRHTRA-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.26
Rot. Bonds4

About 4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol

4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol (PubChem CID 156764671) has the molecular formula C12H10F8O and a molecular weight of 322.20 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol
PubChem CID156764671
Molecular FormulaC12H10F8O
Molecular Weight322.20 g/mol
Exact Mass322.06
IUPAC Name4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol
SMILESCC(O)(CC(F)(F)C(F)(F)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C12H10F8O/c1-9(21,7-2-4-8(13)5-3-7)6-10(14,15)11(16,17)12(18,19)20/h2-5,21H,6H2,1H3
InChIKeyPZRBMNBOBRHTRA-UHFFFAOYSA-N
XLogP4.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.26
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 4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol (CID 156764671) is 4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol is CC(O)(CC(F)(F)C(F)(F)C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol?
The InChIKey is PZRBMNBOBRHTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F8O/c1-9(21,7-2-4-8(13)5-3-7)6-10(14,15)11(16,17)12(18,19)20/h2-5,21H,6H2,1H3.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol?
4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol has a molecular weight of 322.20 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol is sourced from PubChem (CID 156764671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).