ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate

C19H23F3O3 — CID 164553053

IUPACethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(C(F)(F)F)c1)C(=O)C1CCCCC1
InChIInChI=1S/C19H23F3O3/c1-2-25-18(24)16(17(23)14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)19(20,21)22/h6-7,10-11,14,16H,2-5,8-9,12H2,1H3
InChIKeyKUGVPBBYMVUANF-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.58
Rot. Bonds6

About ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate

ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate (PubChem CID 164553053) has the molecular formula C19H23F3O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
PubChem CID164553053
Molecular FormulaC19H23F3O3
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Nameethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(C(F)(F)F)c1)C(=O)C1CCCCC1
InChIInChI=1S/C19H23F3O3/c1-2-25-18(24)16(17(23)14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)19(20,21)22/h6-7,10-11,14,16H,2-5,8-9,12H2,1H3
InChIKeyKUGVPBBYMVUANF-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
CID 134946670
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722
N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 144887966
ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride
CID 68613329
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate
CID 87386275
2-cyclopentyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 112569664

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate?
The IUPAC name of ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate (CID 164553053) is ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate.
What is the SMILES notation for ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate?
The canonical SMILES for ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate is CCOC(=O)C(Cc1cccc(C(F)(F)F)c1)C(=O)C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate?
The InChIKey is KUGVPBBYMVUANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O3/c1-2-25-18(24)16(17(23)14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)19(20,21)22/h6-7,10-11,14,16H,2-5,8-9,12H2,1H3.
What are the key properties of ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate?
ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate has a molecular weight of 356.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate is sourced from PubChem (CID 164553053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).