ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate

C19H25F3O3 — CID 176947557

IUPACethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(C)c1C1CCC(C)(OC(F)(F)F)CC1
InChIInChI=1S/C19H25F3O3/c1-4-24-16(23)12-15-7-5-6-13(2)17(15)14-8-10-18(3,11-9-14)25-19(20,21)22/h5-7,14H,4,8-12H2,1-3H3
InChIKeyCNYBUYYFIKWIBE-UHFFFAOYSA-N
MW358.40 g/mol
LogP5.05
Rot. Bonds5

About ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate

ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate (PubChem CID 176947557) has the molecular formula C19H25F3O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate
PubChem CID176947557
Molecular FormulaC19H25F3O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Nameethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(C)c1C1CCC(C)(OC(F)(F)F)CC1
InChIInChI=1S/C19H25F3O3/c1-4-24-16(23)12-15-7-5-6-13(2)17(15)14-8-10-18(3,11-9-14)25-19(20,21)22/h5-7,14H,4,8-12H2,1-3H3
InChIKeyCNYBUYYFIKWIBE-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-cyclopentyl-3-methoxyphenyl)acetate
CID 142671917
ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
CID 134633126
ethyl 2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638969
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999403
ethyl 2-[2-(4,4-difluorocyclohexyl)-6-methylphenyl]cyclopropane-1-carboxylate
CID 175990547
ethyl 2-[2-formyl-3-(trifluoromethoxy)phenyl]acetate
CID 170998207
ethane;ethyl 2-(2-hydroxyphenyl)acetate
CID 153350759
ethyl 2-(2-amino-2,3-dihydro-1H-inden-4-yl)acetate
CID 166125661
[4-[[4-carbamoyloxy-4-(2,6-dimethylphenyl)cyclohexyl]methyl]-1-(2,6-dimethylphenyl)cyclohexyl] carbamate
CID 66879564
ethyl 2-[2-(chloromethyl)phenyl]acetate
CID 13386156
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate (CID 176947557) is ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate is CCOC(=O)Cc1cccc(C)c1C1CCC(C)(OC(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate?
The InChIKey is CNYBUYYFIKWIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O3/c1-4-24-16(23)12-15-7-5-6-13(2)17(15)14-8-10-18(3,11-9-14)25-19(20,21)22/h5-7,14H,4,8-12H2,1-3H3.
What are the key properties of ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate?
ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate has a molecular weight of 358.40 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-2-[4-methyl-4-(trifluoromethoxy)cyclohexyl]phenyl]acetate is sourced from PubChem (CID 176947557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).