(3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate

C17H21F3O3 — CID 10871234

IUPAC(3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate
SMILESCCCCCCCC(=O)OC(C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H21F3O3/c1-2-3-4-5-9-12-14(21)23-15(16(22)17(18,19)20)13-10-7-6-8-11-13/h6-8,10-11,15H,2-5,9,12H2,1H3
InChIKeyYWVCZXOSGTXERK-UHFFFAOYSA-N
MW330.35 g/mol
LogP4.76
Rot. Bonds9

About (3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate

(3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate (PubChem CID 10871234) has the molecular formula C17H21F3O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is (3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate
PubChem CID10871234
Molecular FormulaC17H21F3O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name(3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate
SMILESCCCCCCCC(=O)OC(C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H21F3O3/c1-2-3-4-5-9-12-14(21)23-15(16(22)17(18,19)20)13-10-7-6-8-11-13/h6-8,10-11,15H,2-5,9,12H2,1H3
InChIKeyYWVCZXOSGTXERK-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzhydryl hexacosanoate
CID 23119643
2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid
CID 101455888
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid
CID 101455883
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate
CID 3738420
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
CID 3746412
[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride
CID 52993339
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
4-(1-decanoyloxyethyl)benzoic acid
CID 14675895
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129

Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate?
The IUPAC name of (3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate (CID 10871234) is (3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate.
What is the SMILES notation for (3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate?
The canonical SMILES for (3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate is CCCCCCCC(=O)OC(C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate?
The InChIKey is YWVCZXOSGTXERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O3/c1-2-3-4-5-9-12-14(21)23-15(16(22)17(18,19)20)13-10-7-6-8-11-13/h6-8,10-11,15H,2-5,9,12H2,1H3.
What are the key properties of (3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate?
(3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate has a molecular weight of 330.35 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate is sourced from PubChem (CID 10871234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).