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

C12H11F2NO3 — CID 135742929

IUPAC2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid
SMILESCCc1c(C#N)ccc(OC(F)F)c1CC(=O)O
InChIInChI=1S/C12H11F2NO3/c1-2-8-7(6-15)3-4-10(18-12(13)14)9(8)5-11(16)17/h3-4,12H,2,5H2,1H3,(H,16,17)
InChIKeyNVSMXOBSSQDEFM-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.35
Rot. Bonds5

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

2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid (PubChem CID 135742929) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid
PubChem CID135742929
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid
SMILESCCc1c(C#N)ccc(OC(F)F)c1CC(=O)O
InChIInChI=1S/C12H11F2NO3/c1-2-8-7(6-15)3-4-10(18-12(13)14)9(8)5-11(16)17/h3-4,12H,2,5H2,1H3,(H,16,17)
InChIKeyNVSMXOBSSQDEFM-UHFFFAOYSA-N
XLogP2.35
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-amino-3-cyano-6-(difluoromethoxy)phenyl]acetic acid
CID 171022267
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid
CID 134615287
2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
CID 135742926
2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid
CID 135742914
2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
CID 118827849
ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
CID 134653089
2-(3-cyano-2-ethyl-6-formylphenyl)acetic acid
CID 135742903
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513
2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
CID 134619935
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid?
The IUPAC name of 2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid (CID 135742929) is 2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid.
What is the SMILES notation for 2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid?
The canonical SMILES for 2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid is CCc1c(C#N)ccc(OC(F)F)c1CC(=O)O.
What is the InChIKey of 2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid?
The InChIKey is NVSMXOBSSQDEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-2-8-7(6-15)3-4-10(18-12(13)14)9(8)5-11(16)17/h3-4,12H,2,5H2,1H3,(H,16,17).
What are the key properties of 2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid?
2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid has a molecular weight of 255.22 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid is sourced from PubChem (CID 135742929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).