methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate

C13H12F6O2 — CID 134614131

IUPACmethyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate
SMILESCCc1ccc(C(F)(F)F)c(CC(=O)OC)c1C(F)(F)F
InChIInChI=1S/C13H12F6O2/c1-3-7-4-5-9(12(14,15)16)8(6-10(20)21-2)11(7)13(17,18)19/h4-5H,3,6H2,1-2H3
InChIKeyARVYWTLPRRPSJG-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.00
Rot. Bonds3

About methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate

methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate (PubChem CID 134614131) has the molecular formula C13H12F6O2 and a molecular weight of 314.23 g/mol. Its IUPAC name is methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate
PubChem CID134614131
Molecular FormulaC13H12F6O2
Molecular Weight314.23 g/mol
Exact Mass314.07
IUPAC Namemethyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate
SMILESCCc1ccc(C(F)(F)F)c(CC(=O)OC)c1C(F)(F)F
InChIInChI=1S/C13H12F6O2/c1-3-7-4-5-9(12(14,15)16)8(6-10(20)21-2)11(7)13(17,18)19/h4-5H,3,6H2,1-2H3
InChIKeyARVYWTLPRRPSJG-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134638465
methyl 2-[2-amino-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133098182
methyl 2-[3-(chloromethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134635019
methyl 2-[6-chloro-3-fluoro-2-(trifluoromethyl)phenyl]acetate
CID 171030086
methyl 2-[2-chloro-3-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 171030057
methyl 2-[3-(chloromethyl)-6-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134635050
methyl 2-[2-bromo-3-chloro-4-(trifluoromethyl)phenyl]acetate
CID 170995993
1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene
CID 135742793
6-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119018149
ethyl 2-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]acetate
CID 134639188
methyl 2-(3,4-diethyl-2-hydroxyphenyl)acetate
CID 67691350
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate (CID 134614131) is methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate is CCc1ccc(C(F)(F)F)c(CC(=O)OC)c1C(F)(F)F.
What is the InChIKey of methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate?
The InChIKey is ARVYWTLPRRPSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O2/c1-3-7-4-5-9(12(14,15)16)8(6-10(20)21-2)11(7)13(17,18)19/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate?
methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate has a molecular weight of 314.23 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134614131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).