2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol

C12H9F9O — CID 87143094

IUPAC2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1O
InChIInChI=1S/C12H9F9O/c1-5-3-7(4-6(2)8(5)22)9(13,11(16,17)18)10(14,15)12(19,20)21/h3-4,22H,1-2H3
InChIKeyQWZMGKCMIIGRKD-UHFFFAOYSA-N
MW340.19 g/mol
LogP4.93
Rot. Bonds2

About 2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol

2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol (PubChem CID 87143094) has the molecular formula C12H9F9O and a molecular weight of 340.19 g/mol. Its IUPAC name is 2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol.

Molecular Properties

Compound Name2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol
PubChem CID87143094
Molecular FormulaC12H9F9O
Molecular Weight340.19 g/mol
Exact Mass340.05
IUPAC Name2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1O
InChIInChI=1S/C12H9F9O/c1-5-3-7(4-6(2)8(5)22)9(13,11(16,17)18)10(14,15)12(19,20)21/h3-4,22H,1-2H3
InChIKeyQWZMGKCMIIGRKD-UHFFFAOYSA-N
XLogP4.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 54.93
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 2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol?
The IUPAC name of 2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol (CID 87143094) is 2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol.
What is the SMILES notation for 2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol?
The canonical SMILES for 2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol is Cc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1O.
What is the InChIKey of 2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol?
The InChIKey is QWZMGKCMIIGRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F9O/c1-5-3-7(4-6(2)8(5)22)9(13,11(16,17)18)10(14,15)12(19,20)21/h3-4,22H,1-2H3.
What are the key properties of 2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol?
2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol has a molecular weight of 340.19 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol is sourced from PubChem (CID 87143094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).