3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one

C23H34F4O2 — CID 87607995

IUPAC3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one
SMILESCCCCCCCCCCCCCC(COc1c(F)c(F)cc(F)c1F)C(C)=O
InChIInChI=1S/C23H34F4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(17(2)28)16-29-23-21(26)19(24)15-20(25)22(23)27/h15,18H,3-14,16H2,1-2H3
InChIKeyHAUYDWIKUFAWIN-UHFFFAOYSA-N
MW418.52 g/mol
LogP7.53
Rot. Bonds16

About 3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one

3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one (PubChem CID 87607995) has the molecular formula C23H34F4O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one.

Molecular Properties

Compound Name3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one
PubChem CID87607995
Molecular FormulaC23H34F4O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one
SMILESCCCCCCCCCCCCCC(COc1c(F)c(F)cc(F)c1F)C(C)=O
InChIInChI=1S/C23H34F4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(17(2)28)16-29-23-21(26)19(24)15-20(25)22(23)27/h15,18H,3-14,16H2,1-2H3
InChIKeyHAUYDWIKUFAWIN-UHFFFAOYSA-N
XLogP7.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one?
The IUPAC name of 3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one (CID 87607995) is 3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one.
What is the SMILES notation for 3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one?
The canonical SMILES for 3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one is CCCCCCCCCCCCCC(COc1c(F)c(F)cc(F)c1F)C(C)=O.
What is the InChIKey of 3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one?
The InChIKey is HAUYDWIKUFAWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(17(2)28)16-29-23-21(26)19(24)15-20(25)22(23)27/h15,18H,3-14,16H2,1-2H3.
What are the key properties of 3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one?
3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one has a molecular weight of 418.52 g/mol, XLogP of 7.53, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,5,6-tetrafluorophenoxy)methyl]hexadecan-2-one is sourced from PubChem (CID 87607995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).