(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate

C19H17F13O2 — CID 101159209

IUPAC(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate
SMILESCC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)Cc1ccccc1
InChIInChI=1S/C19H17F13O2/c1-13(2,34-12(33)10-11-6-4-3-5-7-11)8-9-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-7H,8-10H2,1-2H3
InChIKeyWVYGETDDYBDGOO-UHFFFAOYSA-N
MW524.32 g/mol
LogP7.07
Rot. Bonds10

About (5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate

(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate (PubChem CID 101159209) has the molecular formula C19H17F13O2 and a molecular weight of 524.32 g/mol. Its IUPAC name is (5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate.

Molecular Properties

Compound Name(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate
PubChem CID101159209
Molecular FormulaC19H17F13O2
Molecular Weight524.32 g/mol
Exact Mass524.10
IUPAC Name(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate
SMILESCC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)Cc1ccccc1
InChIInChI=1S/C19H17F13O2/c1-13(2,34-12(33)10-11-6-4-3-5-7-11)8-9-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-7H,8-10H2,1-2H3
InChIKeyWVYGETDDYBDGOO-UHFFFAOYSA-N
XLogP7.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.32
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate with MolForge

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Related Compounds

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3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
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benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate?
The IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate (CID 101159209) is (5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate.
What is the SMILES notation for (5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate?
The canonical SMILES for (5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate is CC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)Cc1ccccc1.
What is the InChIKey of (5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate?
The InChIKey is WVYGETDDYBDGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F13O2/c1-13(2,34-12(33)10-11-6-4-3-5-7-11)8-9-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-7H,8-10H2,1-2H3.
What are the key properties of (5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate?
(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate has a molecular weight of 524.32 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate is sourced from PubChem (CID 101159209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).