2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid

C12H11F2NO2 — CID 134615287

IUPAC2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid
SMILESCCc1ccc(C#N)c(CC(=O)O)c1C(F)F
InChIInChI=1S/C12H11F2NO2/c1-2-7-3-4-8(6-15)9(5-10(16)17)11(7)12(13)14/h3-4,12H,2,5H2,1H3,(H,16,17)
InChIKeyANNKWWAWZHVKIX-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.69
Rot. Bonds4

About 2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid

2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid (PubChem CID 134615287) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid
PubChem CID134615287
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid
SMILESCCc1ccc(C#N)c(CC(=O)O)c1C(F)F
InChIInChI=1S/C12H11F2NO2/c1-2-7-3-4-8(6-15)9(5-10(16)17)11(7)12(13)14/h3-4,12H,2,5H2,1H3,(H,16,17)
InChIKeyANNKWWAWZHVKIX-UHFFFAOYSA-N
XLogP2.69
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid
CID 135742914
2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid
CID 135742929
ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate
CID 134655075
2-[2-amino-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 119023577
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
2-[4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118816063
2-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908
2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid
CID 134615279
2-(3-cyano-2-ethyl-6-formylphenyl)acetic acid
CID 135742903
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047
3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid
CID 131468290

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid?
The IUPAC name of 2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid (CID 134615287) is 2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid.
What is the SMILES notation for 2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid?
The canonical SMILES for 2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid is CCc1ccc(C#N)c(CC(=O)O)c1C(F)F.
What is the InChIKey of 2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid?
The InChIKey is ANNKWWAWZHVKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-2-7-3-4-8(6-15)9(5-10(16)17)11(7)12(13)14/h3-4,12H,2,5H2,1H3,(H,16,17).
What are the key properties of 2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid?
2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid has a molecular weight of 239.22 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid is sourced from PubChem (CID 134615287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).