[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol

C11H7F9O — CID 134166081

IUPAC[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol
SMILESOCc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H7F9O/c12-8(13,7-3-1-2-6(4-7)5-21)9(14,15)10(16,17)11(18,19)20/h1-4,21H,5H2
InChIKeyKQCSPDKWMPSJBV-UHFFFAOYSA-N
MW326.16 g/mol
LogP4.10
Rot. Bonds4

About [3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol

[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol (PubChem CID 134166081) has the molecular formula C11H7F9O and a molecular weight of 326.16 g/mol. Its IUPAC name is [3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol.

Molecular Properties

Compound Name[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol
PubChem CID134166081
Molecular FormulaC11H7F9O
Molecular Weight326.16 g/mol
Exact Mass326.04
IUPAC Name[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol
SMILESOCc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H7F9O/c12-8(13,7-3-1-2-6(4-7)5-21)9(14,15)10(16,17)11(18,19)20/h1-4,21H,5H2
InChIKeyKQCSPDKWMPSJBV-UHFFFAOYSA-N
XLogP4.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 54.10
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-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol?
The IUPAC name of [3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol (CID 134166081) is [3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol.
What is the SMILES notation for [3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol?
The canonical SMILES for [3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol is OCc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of [3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol?
The InChIKey is KQCSPDKWMPSJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F9O/c12-8(13,7-3-1-2-6(4-7)5-21)9(14,15)10(16,17)11(18,19)20/h1-4,21H,5H2.
What are the key properties of [3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol?
[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol has a molecular weight of 326.16 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol is sourced from PubChem (CID 134166081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).