16-phenyl-1-(trifluoromethoxy)hexadecan-2-one

C23H35F3O2 — CID 70498618

IUPAC16-phenyl-1-(trifluoromethoxy)hexadecan-2-one
SMILESO=C(CCCCCCCCCCCCCCc1ccccc1)COC(F)(F)F
InChIInChI=1S/C23H35F3O2/c24-23(25,26)28-20-22(27)19-15-10-8-6-4-2-1-3-5-7-9-12-16-21-17-13-11-14-18-21/h11,13-14,17-18H,1-10,12,15-16,19-20H2
InChIKeyYATAEQNJAAEQJU-UHFFFAOYSA-N
MW400.53 g/mol
LogP7.41
Rot. Bonds17

About 16-phenyl-1-(trifluoromethoxy)hexadecan-2-one

16-phenyl-1-(trifluoromethoxy)hexadecan-2-one (PubChem CID 70498618) has the molecular formula C23H35F3O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 16-phenyl-1-(trifluoromethoxy)hexadecan-2-one.

Molecular Properties

Compound Name16-phenyl-1-(trifluoromethoxy)hexadecan-2-one
PubChem CID70498618
Molecular FormulaC23H35F3O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name16-phenyl-1-(trifluoromethoxy)hexadecan-2-one
SMILESO=C(CCCCCCCCCCCCCCc1ccccc1)COC(F)(F)F
InChIInChI=1S/C23H35F3O2/c24-23(25,26)28-20-22(27)19-15-10-8-6-4-2-1-3-5-7-9-12-16-21-17-13-11-14-18-21/h11,13-14,17-18H,1-10,12,15-16,19-20H2
InChIKeyYATAEQNJAAEQJU-UHFFFAOYSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,9-diphenylnonan-5-one
CID 23467830
oxo-bis(2-oxo-7-phenylheptoxy)phosphanium
CID 70638473
12-(trifluoromethoxy)dodecylbenzene
CID 59366570
13-phenyltridecane-2,4-dione
CID 19792481
15-phenylpentadecanoic acid
CID 2737151
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072
2,2-difluoro-14-phenyltetradecanoic acid
CID 67700090
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
potassium 15-phenylpentadecanoate
CID 23717018
(3-oxo-7-phenylheptyl) acetate
CID 175000203
2,2-dimethyl-7-phenylheptan-3-one
CID 13371233

Frequently Asked Questions

What is the IUPAC name of 16-phenyl-1-(trifluoromethoxy)hexadecan-2-one?
The IUPAC name of 16-phenyl-1-(trifluoromethoxy)hexadecan-2-one (CID 70498618) is 16-phenyl-1-(trifluoromethoxy)hexadecan-2-one.
What is the SMILES notation for 16-phenyl-1-(trifluoromethoxy)hexadecan-2-one?
The canonical SMILES for 16-phenyl-1-(trifluoromethoxy)hexadecan-2-one is O=C(CCCCCCCCCCCCCCc1ccccc1)COC(F)(F)F.
What is the InChIKey of 16-phenyl-1-(trifluoromethoxy)hexadecan-2-one?
The InChIKey is YATAEQNJAAEQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3O2/c24-23(25,26)28-20-22(27)19-15-10-8-6-4-2-1-3-5-7-9-12-16-21-17-13-11-14-18-21/h11,13-14,17-18H,1-10,12,15-16,19-20H2.
What are the key properties of 16-phenyl-1-(trifluoromethoxy)hexadecan-2-one?
16-phenyl-1-(trifluoromethoxy)hexadecan-2-one has a molecular weight of 400.53 g/mol, XLogP of 7.41, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-phenyl-1-(trifluoromethoxy)hexadecan-2-one is sourced from PubChem (CID 70498618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).