3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol

C12H9F9O — CID 156765029

IUPAC3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol
SMILESOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H9F9O/c13-9(14,6-8(22)7-4-2-1-3-5-7)10(15,16)11(17,18)12(19,20)21/h1-5,8,22H,6H2
InChIKeyICQUUJWNIFSJKP-UHFFFAOYSA-N
MW340.19 g/mol
LogP4.58
Rot. Bonds5

About 3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol

3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol (PubChem CID 156765029) has the molecular formula C12H9F9O and a molecular weight of 340.19 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol
PubChem CID156765029
Molecular FormulaC12H9F9O
Molecular Weight340.19 g/mol
Exact Mass340.05
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol
SMILESOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H9F9O/c13-9(14,6-8(22)7-4-2-1-3-5-7)10(15,16)11(17,18)12(19,20)21/h1-5,8,22H,6H2
InChIKeyICQUUJWNIFSJKP-UHFFFAOYSA-N
XLogP4.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 54.58
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 3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol (CID 156765029) is 3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol is OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol?
The InChIKey is ICQUUJWNIFSJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F9O/c13-9(14,6-8(22)7-4-2-1-3-5-7)10(15,16)11(17,18)12(19,20)21/h1-5,8,22H,6H2.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol?
3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol has a molecular weight of 340.19 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-ol is sourced from PubChem (CID 156765029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).