2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol

C13H11F9O — CID 171920579

IUPAC2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol
SMILESOc1ccccc1CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F9O/c14-10(15,11(16,17)12(18,19)13(20,21)22)7-3-5-8-4-1-2-6-9(8)23/h1-2,4,6,23H,3,5,7H2
InChIKeyCSAVVZSRBHOBBL-UHFFFAOYSA-N
MW354.21 g/mol
LogP5.18
Rot. Bonds6

About 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol

2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol (PubChem CID 171920579) has the molecular formula C13H11F9O and a molecular weight of 354.21 g/mol. Its IUPAC name is 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol.

Molecular Properties

Compound Name2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol
PubChem CID171920579
Molecular FormulaC13H11F9O
Molecular Weight354.21 g/mol
Exact Mass354.07
IUPAC Name2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol
SMILESOc1ccccc1CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F9O/c14-10(15,11(16,17)12(18,19)13(20,21)22)7-3-5-8-4-1-2-6-9(8)23/h1-2,4,6,23H,3,5,7H2
InChIKeyCSAVVZSRBHOBBL-UHFFFAOYSA-N
XLogP5.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.21
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Thymol
CID 6989
O-Cresol
CID 335
2,4-Dimethylphenol
CID 7771
(1,1'-Biphenyl)-2-ol
CID 7017
4-Nonylphenol
CID 1752
2,5-Dimethylphenol
CID 7267
Carvacrol
CID 10364
2-Ethylphenol
CID 6997
Propofol
CID 4943
Bis(4-hydroxyphenyl)methane
CID 12111
bisphenol AF
CID 73864
2,3-Dimethylphenol
CID 10687

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol?
The IUPAC name of 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol (CID 171920579) is 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol.
What is the SMILES notation for 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol?
The canonical SMILES for 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol is Oc1ccccc1CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol?
The InChIKey is CSAVVZSRBHOBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F9O/c14-10(15,11(16,17)12(18,19)13(20,21)22)7-3-5-8-4-1-2-6-9(8)23/h1-2,4,6,23H,3,5,7H2.
What are the key properties of 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol?
2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol has a molecular weight of 354.21 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol is sourced from PubChem (CID 171920579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).