3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate

C12H11F5O2 — CID 10588942

IUPAC3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCCCc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5O2/c13-11(14,12(15,16)17)10(18)19-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyUSJYQXFIGJEVET-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.36
Rot. Bonds5

About 3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate

3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 10588942) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is 3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID10588942
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCCCc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5O2/c13-11(14,12(15,16)17)10(18)19-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyUSJYQXFIGJEVET-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

tert-butyl 3-phenylpropyl carbonate
CID 24789021
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
bis(3-phenylpropyl) hexanedioate
CID 59854363
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710079
bis(3-phenylpropyl) decanedioate
CID 91710064
2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730729
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710099
4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate
CID 2238084
[2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814343
8-phenyloctyl carbamate
CID 67180735

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate (CID 10588942) is 3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate is O=C(OCCCc1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is USJYQXFIGJEVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c13-11(14,12(15,16)17)10(18)19-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate?
3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 282.21 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 10588942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).