(1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol

C25H18F26O2 — CID 15416142

IUPAC(1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol
SMILESCOC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H18F26O2/c1-53-13(12(52)11-5-3-2-4-6-11,7-9-14(26,27)16(30,31)18(34,35)20(38,39)22(42,43)24(46,47)48)8-10-15(28,29)17(32,33)19(36,37)21(40,41)23(44,45)25(49,50)51/h2-6,12,52H,7-10H2,1H3/t12-/m0/s1
InChIKeyVGFWLIAGBNKGDY-LBPRGKRZSA-N
MW844.36 g/mol
LogP11.14
Rot. Bonds17

About (1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol

(1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol (PubChem CID 15416142) has the molecular formula C25H18F26O2 and a molecular weight of 844.36 g/mol. Its IUPAC name is (1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol.

Molecular Properties

Compound Name(1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol
PubChem CID15416142
Molecular FormulaC25H18F26O2
Molecular Weight844.36 g/mol
Exact Mass844.09
IUPAC Name(1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol
SMILESCOC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H18F26O2/c1-53-13(12(52)11-5-3-2-4-6-11,7-9-14(26,27)16(30,31)18(34,35)20(38,39)22(42,43)24(46,47)48)8-10-15(28,29)17(32,33)19(36,37)21(40,41)23(44,45)25(49,50)51/h2-6,12,52H,7-10H2,1H3/t12-/m0/s1
InChIKeyVGFWLIAGBNKGDY-LBPRGKRZSA-N
XLogP11.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.36
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol with MolForge

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Related Compounds

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2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane
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(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate
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Frequently Asked Questions

What is the IUPAC name of (1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol?
The IUPAC name of (1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol (CID 15416142) is (1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol.
What is the SMILES notation for (1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol?
The canonical SMILES for (1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol is COC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol?
The InChIKey is VGFWLIAGBNKGDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H18F26O2/c1-53-13(12(52)11-5-3-2-4-6-11,7-9-14(26,27)16(30,31)18(34,35)20(38,39)22(42,43)24(46,47)48)8-10-15(28,29)17(32,33)19(36,37)21(40,41)23(44,45)25(49,50)51/h2-6,12,52H,7-10H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol?
(1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol has a molecular weight of 844.36 g/mol, XLogP of 11.14, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol is sourced from PubChem (CID 15416142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).