3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol

C10H9F5O — CID 13495697

IUPAC3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol
SMILESCC(O)(c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F5O/c1-8(16,7-5-3-2-4-6-7)9(11,12)10(13,14)15/h2-6,16H,1H3
InChIKeyDGNSCPCUDMFPMG-UHFFFAOYSA-N
MW240.17 g/mol
LogP3.09
Rot. Bonds2

About 3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol

3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol (PubChem CID 13495697) has the molecular formula C10H9F5O and a molecular weight of 240.17 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol
PubChem CID13495697
Molecular FormulaC10H9F5O
Molecular Weight240.17 g/mol
Exact Mass240.06
IUPAC Name3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol
SMILESCC(O)(c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F5O/c1-8(16,7-5-3-2-4-6-7)9(11,12)10(13,14)15/h2-6,16H,1H3
InChIKeyDGNSCPCUDMFPMG-UHFFFAOYSA-N
XLogP3.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 53.09
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-phenylbutan-2-ol?
The IUPAC name of 3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol (CID 13495697) is 3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol?
The canonical SMILES for 3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol is CC(O)(c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol?
The InChIKey is DGNSCPCUDMFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5O/c1-8(16,7-5-3-2-4-6-7)9(11,12)10(13,14)15/h2-6,16H,1H3.
What are the key properties of 3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol?
3,3,4,4,4-pentafluoro-2-phenylbutan-2-ol has a molecular weight of 240.17 g/mol, XLogP of 3.09, 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-phenylbutan-2-ol is sourced from PubChem (CID 13495697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).