[3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate

C19H25F3O3 — CID 175017915

IUPAC[3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OC1CC(Oc2c(F)cc(F)cc2F)C1
InChIInChI=1S/C19H25F3O3/c1-3-4-5-6-7-12(2)19(23)25-15-10-14(11-15)24-18-16(21)8-13(20)9-17(18)22/h8-9,12,14-15H,3-7,10-11H2,1-2H3
InChIKeyRMAJGKGGZBHWDB-UHFFFAOYSA-N
MW358.40 g/mol
LogP5.16
Rot. Bonds9

About [3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate

[3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate (PubChem CID 175017915) has the molecular formula C19H25F3O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is [3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate.

Molecular Properties

Compound Name[3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate
PubChem CID175017915
Molecular FormulaC19H25F3O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name[3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OC1CC(Oc2c(F)cc(F)cc2F)C1
InChIInChI=1S/C19H25F3O3/c1-3-4-5-6-7-12(2)19(23)25-15-10-14(11-15)24-18-16(21)8-13(20)9-17(18)22/h8-9,12,14-15H,3-7,10-11H2,1-2H3
InChIKeyRMAJGKGGZBHWDB-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
CID 74220966
[3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate
CID 175015756
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
2-methyldecanoyl chloride
CID 19022279
(2S)-2-methyloctadecanoyl chloride
CID 88703138
(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171224460
[2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate
CID 157251486
butyl 2-methyloctanoate
CID 54180722
hexyl 2-methyldodecanoate
CID 174392697

Frequently Asked Questions

What is the IUPAC name of [3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate?
The IUPAC name of [3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate (CID 175017915) is [3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate.
What is the SMILES notation for [3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate?
The canonical SMILES for [3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate is CCCCCCC(C)C(=O)OC1CC(Oc2c(F)cc(F)cc2F)C1.
What is the InChIKey of [3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate?
The InChIKey is RMAJGKGGZBHWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O3/c1-3-4-5-6-7-12(2)19(23)25-15-10-14(11-15)24-18-16(21)8-13(20)9-17(18)22/h8-9,12,14-15H,3-7,10-11H2,1-2H3.
What are the key properties of [3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate?
[3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate has a molecular weight of 358.40 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate is sourced from PubChem (CID 175017915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).