ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate

C17H21F3O3 — CID 66685195

IUPACethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate
SMILESCCOC(=O)CCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C17H21F3O3/c1-2-23-15(21)6-7-16(8-10-22-11-9-16)13-4-3-5-14(12-13)17(18,19)20/h3-5,12H,2,6-11H2,1H3
InChIKeyQBCRWHHNUNEFFN-UHFFFAOYSA-N
MW330.35 g/mol
LogP4.10
Rot. Bonds5

About ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate

ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate (PubChem CID 66685195) has the molecular formula C17H21F3O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate
PubChem CID66685195
Molecular FormulaC17H21F3O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Nameethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate
SMILESCCOC(=O)CCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C17H21F3O3/c1-2-23-15(21)6-7-16(8-10-22-11-9-16)13-4-3-5-14(12-13)17(18,19)20/h3-5,12H,2,6-11H2,1H3
InChIKeyQBCRWHHNUNEFFN-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-methoxy-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]butanamide
CID 120590246
(4-ethoxyoxan-4-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 116749027
N-(2-ethoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51092273
[3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine
CID 83825736
2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365303
1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080864
2,4-dimethyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 56798727
1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080873
1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea
CID 94656629
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
2-ethyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 48579909
N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide
CID 126780903

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate?
The IUPAC name of ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate (CID 66685195) is ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate is CCOC(=O)CCC1(c2cccc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate?
The InChIKey is QBCRWHHNUNEFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O3/c1-2-23-15(21)6-7-16(8-10-22-11-9-16)13-4-3-5-14(12-13)17(18,19)20/h3-5,12H,2,6-11H2,1H3.
What are the key properties of ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate?
ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate has a molecular weight of 330.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate is sourced from PubChem (CID 66685195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).