2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol

C17H9F19O2 — CID 171042001

IUPAC2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol
SMILESOCCc1ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H9F19O2/c18-9(19,10(20,21)12(24,25)14(28,29)16(32,33)34)11(22,23)13(26,27)15(30,31)17(35,36)38-8-3-1-7(2-4-8)5-6-37/h1-4,37H,5-6H2
InChIKeyAJJQIOKWWCCTIY-UHFFFAOYSA-N
MW606.22 g/mol
LogP7.20
Rot. Bonds11

About 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol

2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol (PubChem CID 171042001) has the molecular formula C17H9F19O2 and a molecular weight of 606.22 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol.

Molecular Properties

Compound Name2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol
PubChem CID171042001
Molecular FormulaC17H9F19O2
Molecular Weight606.22 g/mol
Exact Mass606.03
IUPAC Name2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol
SMILESOCCc1ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H9F19O2/c18-9(19,10(20,21)12(24,25)14(28,29)16(32,33)34)11(22,23)13(26,27)15(30,31)17(35,36)38-8-3-1-7(2-4-8)5-6-37/h1-4,37H,5-6H2
InChIKeyAJJQIOKWWCCTIY-UHFFFAOYSA-N
XLogP7.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.22
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol?
The IUPAC name of 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol (CID 171042001) is 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol.
What is the SMILES notation for 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol?
The canonical SMILES for 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol is OCCc1ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol?
The InChIKey is AJJQIOKWWCCTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F19O2/c18-9(19,10(20,21)12(24,25)14(28,29)16(32,33)34)11(22,23)13(26,27)15(30,31)17(35,36)38-8-3-1-7(2-4-8)5-6-37/h1-4,37H,5-6H2.
What are the key properties of 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol?
2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol has a molecular weight of 606.22 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl]ethanol is sourced from PubChem (CID 171042001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).