[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate

C19H19F3O3 — CID 122650109

IUPAC[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate
SMILESCCc1ccc(OCc2c(OC(C)=O)cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C19H19F3O3/c1-4-14-8-9-17(12(2)10-14)24-11-15-16(19(20,21)22)6-5-7-18(15)25-13(3)23/h5-10H,4,11H2,1-3H3
InChIKeyMLBOTGBZYHRLJC-UHFFFAOYSA-N
MW352.35 g/mol
LogP5.08
Rot. Bonds5

About [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate

[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate (PubChem CID 122650109) has the molecular formula C19H19F3O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate
PubChem CID122650109
Molecular FormulaC19H19F3O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate
SMILESCCc1ccc(OCc2c(OC(C)=O)cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C19H19F3O3/c1-4-14-8-9-17(12(2)10-14)24-11-15-16(19(20,21)22)6-5-7-18(15)25-13(3)23/h5-10H,4,11H2,1-3H3
InChIKeyMLBOTGBZYHRLJC-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.35
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methyliminocarbamate
CID 122626732
S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
CID 122649109
1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea
CID 126588953
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea
CID 126587969

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate?
The IUPAC name of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate (CID 122650109) is [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate is CCc1ccc(OCc2c(OC(C)=O)cccc2C(F)(F)F)c(C)c1.
What is the InChIKey of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate?
The InChIKey is MLBOTGBZYHRLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O3/c1-4-14-8-9-17(12(2)10-14)24-11-15-16(19(20,21)22)6-5-7-18(15)25-13(3)23/h5-10H,4,11H2,1-3H3.
What are the key properties of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate?
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate has a molecular weight of 352.35 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 122650109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).