benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate

C19H19F3O3 — CID 121340314

IUPACbenzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate
SMILESO=C(CCC(OCc1ccccc1)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C19H19F3O3/c20-19(21,22)17(24-13-15-7-3-1-4-8-15)11-12-18(23)25-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2
InChIKeyKFEYUZYFESDNDB-UHFFFAOYSA-N
MW352.35 g/mol
LogP4.66
Rot. Bonds8

About benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate

benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate (PubChem CID 121340314) has the molecular formula C19H19F3O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate.

Molecular Properties

Compound Namebenzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate
PubChem CID121340314
Molecular FormulaC19H19F3O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Namebenzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate
SMILESO=C(CCC(OCc1ccccc1)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C19H19F3O3/c20-19(21,22)17(24-13-15-7-3-1-4-8-15)11-12-18(23)25-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2
InChIKeyKFEYUZYFESDNDB-UHFFFAOYSA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (4S)-4-fluoropentanoate
CID 162416936
dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate
CID 87643982
benzyl (4S)-4-amino-5-phenylmethoxypentanoate
CID 146536432
hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid
CID 54353454
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
azane;benzyl 3-phenylpropanoate
CID 175136325
4-O-amino 1-O-benzyl butanedioate
CID 54013080

Frequently Asked Questions

What is the IUPAC name of benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate?
The IUPAC name of benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate (CID 121340314) is benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate.
What is the SMILES notation for benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate?
The canonical SMILES for benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate is O=C(CCC(OCc1ccccc1)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate?
The InChIKey is KFEYUZYFESDNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O3/c20-19(21,22)17(24-13-15-7-3-1-4-8-15)11-12-18(23)25-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2.
What are the key properties of benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate?
benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate has a molecular weight of 352.35 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate is sourced from PubChem (CID 121340314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).