2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid

C12H10F3NO3 — CID 135743047

IUPAC2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
SMILESCCc1ccc(C#N)c(OC(F)(F)F)c1CC(=O)O
InChIInChI=1S/C12H10F3NO3/c1-2-7-3-4-8(6-16)11(19-12(13,14)15)9(7)5-10(17)18/h3-4H,2,5H2,1H3,(H,17,18)
InChIKeyFGLDLHLQPJVFCT-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.65
Rot. Bonds4

About 2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid

2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 135743047) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
PubChem CID135743047
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
SMILESCCc1ccc(C#N)c(OC(F)(F)F)c1CC(=O)O
InChIInChI=1S/C12H10F3NO3/c1-2-7-3-4-8(6-16)11(19-12(13,14)15)9(7)5-10(17)18/h3-4H,2,5H2,1H3,(H,17,18)
InChIKeyFGLDLHLQPJVFCT-UHFFFAOYSA-N
XLogP2.65
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-amino-5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118998425
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134652983
ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659
ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654199
6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
CID 134651948
2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 135743043
methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
CID 134647530
2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid
CID 134615287
2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 133095484
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid
CID 135742914

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid (CID 135743047) is 2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid is CCc1ccc(C#N)c(OC(F)(F)F)c1CC(=O)O.
What is the InChIKey of 2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is FGLDLHLQPJVFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-7-3-4-8(6-16)11(19-12(13,14)15)9(7)5-10(17)18/h3-4H,2,5H2,1H3,(H,17,18).
What are the key properties of 2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid?
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 273.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 135743047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).