3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate

C15H17F5O3 — CID 91314753

IUPAC3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate
SMILESO=C(CCC(F)(F)C(F)(F)F)OCCCOCc1ccccc1
InChIInChI=1S/C15H17F5O3/c16-14(17,15(18,19)20)8-7-13(21)23-10-4-9-22-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
InChIKeyPRBAVUMPOZIYHD-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.11
Rot. Bonds9

About 3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate

3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate (PubChem CID 91314753) has the molecular formula C15H17F5O3 and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate.

Molecular Properties

Compound Name3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate
PubChem CID91314753
Molecular FormulaC15H17F5O3
Molecular Weight340.29 g/mol
Exact Mass340.11
IUPAC Name3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate
SMILESO=C(CCC(F)(F)C(F)(F)F)OCCCOCc1ccccc1
InChIInChI=1S/C15H17F5O3/c16-14(17,15(18,19)20)8-7-13(21)23-10-4-9-22-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
InChIKeyPRBAVUMPOZIYHD-UHFFFAOYSA-N
XLogP4.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate
CID 2238084
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 177435573
4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate
CID 88976024
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
chloro 4-phenylmethoxybutanoate
CID 143253301
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
5,5-dimethylhexyl 2-phenylmethoxyacetate
CID 138647452
3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate
CID 71286074
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate?
The IUPAC name of 3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate (CID 91314753) is 3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate.
What is the SMILES notation for 3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate?
The canonical SMILES for 3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate is O=C(CCC(F)(F)C(F)(F)F)OCCCOCc1ccccc1.
What is the InChIKey of 3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate?
The InChIKey is PRBAVUMPOZIYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5O3/c16-14(17,15(18,19)20)8-7-13(21)23-10-4-9-22-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2.
What are the key properties of 3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate?
3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate has a molecular weight of 340.29 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate is sourced from PubChem (CID 91314753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).