1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol

C13H15F5O — CID 25137233

IUPAC1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol
SMILESOC(CCCCc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11,19H,4-5,8-9H2
InChIKeyHHZIIDOKDSVKRG-UHFFFAOYSA-N
MW282.25 g/mol
LogP3.96
Rot. Bonds6

About 1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol

1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol (PubChem CID 25137233) has the molecular formula C13H15F5O and a molecular weight of 282.25 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol
PubChem CID25137233
Molecular FormulaC13H15F5O
Molecular Weight282.25 g/mol
Exact Mass282.10
IUPAC Name1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol
SMILESOC(CCCCc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11,19H,4-5,8-9H2
InChIKeyHHZIIDOKDSVKRG-UHFFFAOYSA-N
XLogP3.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol?
The IUPAC name of 1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol (CID 25137233) is 1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol?
The canonical SMILES for 1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol is OC(CCCCc1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol?
The InChIKey is HHZIIDOKDSVKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11,19H,4-5,8-9H2.
What are the key properties of 1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol?
1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol has a molecular weight of 282.25 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-7-phenylheptan-3-ol is sourced from PubChem (CID 25137233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).