1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone

C17H23F3O2 — CID 59384446

IUPAC1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCCCCCCCCOc1ccc(C(C)=O)cc1C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-3-4-5-6-7-8-11-22-16-10-9-14(13(2)21)12-15(16)17(18,19)20/h9-10,12H,3-8,11H2,1-2H3
InChIKeyAQDLPUMKLKAJSQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.65
Rot. Bonds9

About 1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone

1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 59384446) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
PubChem CID59384446
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCCCCCCCCOc1ccc(C(C)=O)cc1C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-3-4-5-6-7-8-11-22-16-10-9-14(13(2)21)12-15(16)17(18,19)20/h9-10,12H,3-8,11H2,1-2H3
InChIKeyAQDLPUMKLKAJSQ-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.65
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

deuterio 4-octoxy-3-(trifluoromethyl)benzoate
CID 87208359
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
methyl 5-acetyl-2-pentoxybenzoate
CID 121004853
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
1-(4-butoxy-3-ethylphenyl)ethanone
CID 90741782
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085

Frequently Asked Questions

What is the IUPAC name of 1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone (CID 59384446) is 1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone is CCCCCCCCOc1ccc(C(C)=O)cc1C(F)(F)F.
What is the InChIKey of 1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AQDLPUMKLKAJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-3-4-5-6-7-8-11-22-16-10-9-14(13(2)21)12-15(16)17(18,19)20/h9-10,12H,3-8,11H2,1-2H3.
What are the key properties of 1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone?
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 316.36 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 59384446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).