6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one

C17H21F3O5 — CID 58369059

IUPAC6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one
SMILESCC(=O)CCCCC1OCC(Oc2ccc(OC(F)(F)F)cc2)CO1
InChIInChI=1S/C17H21F3O5/c1-12(21)4-2-3-5-16-22-10-15(11-23-16)24-13-6-8-14(9-7-13)25-17(18,19)20/h6-9,15-16H,2-5,10-11H2,1H3
InChIKeySLGWBDNNXSKNIN-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.85
Rot. Bonds8

About 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one

6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one (PubChem CID 58369059) has the molecular formula C17H21F3O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one.

Molecular Properties

Compound Name6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one
PubChem CID58369059
Molecular FormulaC17H21F3O5
Molecular Weight362.34 g/mol
Exact Mass362.13
IUPAC Name6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one
SMILESCC(=O)CCCCC1OCC(Oc2ccc(OC(F)(F)F)cc2)CO1
InChIInChI=1S/C17H21F3O5/c1-12(21)4-2-3-5-16-22-10-15(11-23-16)24-13-6-8-14(9-7-13)25-17(18,19)20/h6-9,15-16H,2-5,10-11H2,1H3
InChIKeySLGWBDNNXSKNIN-UHFFFAOYSA-N
XLogP3.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-8-(4-phenoxyphenoxy)-2-octanone
CID 44342905
4-Methoxyphenyl 2,3,4,6-tetra-O-acetyl-b-D-glucopyranoside
CID 11037786
1-[(E)-1,1-diethoxy-4,4,5,5,6,6,7,7,8,8,8-undecafluorooct-2-en-3-yl]oxy-4-methoxybenzene
CID 16083253
[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate
CID 138971426
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 10479111
(2R,3S,4S,5R,6S)-2-(Acetoxymethyl)-6-(4-methoxyphenoxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 13325756
[2-[6-[4-(Difluoromethoxy)phenoxy]hexyl]oxiran-2-yl] ethyl carbonate
CID 17935559
[2-[5-[4-(Difluoromethoxy)phenoxy]pentyl]oxiran-2-yl] ethyl carbonate
CID 17935560
(+/-)-7-(4-Fluorophenoxy)-6-(2-methoxyethoxymethoxy)-heptan-1-al
CID 18533431
2-(4-Phenoxyphenoxy)ethyl 10,10-difluorodec-9-enoate
CID 18997504
2-(4-Phenoxyphenoxy)ethyl 6,6-difluorohex-5-enoate
CID 18997506
2-(4-Phenoxyphenoxy)ethyl 8,8-difluorooct-7-enoate
CID 18997508

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one?
The IUPAC name of 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one (CID 58369059) is 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one.
What is the SMILES notation for 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one?
The canonical SMILES for 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one is CC(=O)CCCCC1OCC(Oc2ccc(OC(F)(F)F)cc2)CO1.
What is the InChIKey of 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one?
The InChIKey is SLGWBDNNXSKNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O5/c1-12(21)4-2-3-5-16-22-10-15(11-23-16)24-13-6-8-14(9-7-13)25-17(18,19)20/h6-9,15-16H,2-5,10-11H2,1H3.
What are the key properties of 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one?
6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one has a molecular weight of 362.34 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one is sourced from PubChem (CID 58369059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).