benzyl 5-(trifluoromethoxy)pentanoate

C13H15F3O3 — CID 163279648

IUPACbenzyl 5-(trifluoromethoxy)pentanoate
SMILESO=C(CCCCOC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C13H15F3O3/c14-13(15,16)19-9-5-4-8-12(17)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKeyZTQUILPZNSZWAE-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.44
Rot. Bonds7

About benzyl 5-(trifluoromethoxy)pentanoate

benzyl 5-(trifluoromethoxy)pentanoate (PubChem CID 163279648) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is benzyl 5-(trifluoromethoxy)pentanoate.

Molecular Properties

Compound Namebenzyl 5-(trifluoromethoxy)pentanoate
PubChem CID163279648
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Namebenzyl 5-(trifluoromethoxy)pentanoate
SMILESO=C(CCCCOC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C13H15F3O3/c14-13(15,16)19-9-5-4-8-12(17)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKeyZTQUILPZNSZWAE-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.44
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

benzyl 5-aminooxypentanoate
CID 71521535
benzyl 5-hydroxypentanoate
CID 19788674
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
benzyl 4-phenylbutanoate
CID 11961623
benzyl 6-phosphonooxyhexanoate
CID 156534469
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl heptadecanoate
CID 522569
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 12-oxotridecanoate
CID 21035822
benzyl N,N-bis[2-(trifluoromethoxy)ethyl]carbamate
CID 121233905
benzyl 4-aminobutanoate;hydrochloride
CID 18707498

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(trifluoromethoxy)pentanoate?
The IUPAC name of benzyl 5-(trifluoromethoxy)pentanoate (CID 163279648) is benzyl 5-(trifluoromethoxy)pentanoate.
What is the SMILES notation for benzyl 5-(trifluoromethoxy)pentanoate?
The canonical SMILES for benzyl 5-(trifluoromethoxy)pentanoate is O=C(CCCCOC(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl 5-(trifluoromethoxy)pentanoate?
The InChIKey is ZTQUILPZNSZWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c14-13(15,16)19-9-5-4-8-12(17)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2.
What are the key properties of benzyl 5-(trifluoromethoxy)pentanoate?
benzyl 5-(trifluoromethoxy)pentanoate has a molecular weight of 276.25 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(trifluoromethoxy)pentanoate is sourced from PubChem (CID 163279648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).