methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate

C11H7F4NO2 — CID 165344465

IUPACmethyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1c(F)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H7F4NO2/c1-18-10(17)4-7-8(11(13,14)15)2-6(5-16)3-9(7)12/h2-3H,4H2,1H3
InChIKeyZWHAFNMWRYQEBL-UHFFFAOYSA-N
MW261.17 g/mol
LogP2.43
Rot. Bonds2

About methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate

methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate (PubChem CID 165344465) has the molecular formula C11H7F4NO2 and a molecular weight of 261.17 g/mol. Its IUPAC name is methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate
PubChem CID165344465
Molecular FormulaC11H7F4NO2
Molecular Weight261.17 g/mol
Exact Mass261.04
IUPAC Namemethyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1c(F)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H7F4NO2/c1-18-10(17)4-7-8(11(13,14)15)2-6(5-16)3-9(7)12/h2-3H,4H2,1H3
InChIKeyZWHAFNMWRYQEBL-UHFFFAOYSA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-chloro-4-cyano-6-fluorophenyl)acetate
CID 171028383
methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134634220
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
ethyl 2-[2-(aminomethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134655045
ethyl 2-[4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)phenyl]acetate
CID 134653867
methyl 2-(5-cyano-2,3-diethylphenyl)acetate
CID 134613444
methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134635188
2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
CID 134629969
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247
methyl 2-[4-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134613542
methyl 2-[6-cyano-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097360
ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate (CID 165344465) is methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1c(F)cc(C#N)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate?
The InChIKey is ZWHAFNMWRYQEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4NO2/c1-18-10(17)4-7-8(11(13,14)15)2-6(5-16)3-9(7)12/h2-3H,4H2,1H3.
What are the key properties of methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate?
methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate has a molecular weight of 261.17 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 165344465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).