2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid

C12H11F2NO3 — CID 135742926

IUPAC2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
SMILESCCc1cc(OC(F)F)cc(C#N)c1CC(=O)O
InChIInChI=1S/C12H11F2NO3/c1-2-7-3-9(18-12(13)14)4-8(6-15)10(7)5-11(16)17/h3-4,12H,2,5H2,1H3,(H,16,17)
InChIKeyHUZBPGJMKRTYEY-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.35
Rot. Bonds5

About 2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid

2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid (PubChem CID 135742926) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
PubChem CID135742926
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
SMILESCCc1cc(OC(F)F)cc(C#N)c1CC(=O)O
InChIInChI=1S/C12H11F2NO3/c1-2-7-3-9(18-12(13)14)4-8(6-15)10(7)5-11(16)17/h3-4,12H,2,5H2,1H3,(H,16,17)
InChIKeyHUZBPGJMKRTYEY-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-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid
CID 134640446
methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134658183
2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid
CID 135742929
2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 135743043
ethyl 2-[2-chloro-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134653060
2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
CID 171032371
2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid
CID 118996135
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134613957
2-[2-amino-3-cyano-6-(difluoromethoxy)phenyl]acetic acid
CID 171022267
2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
CID 118827849

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid?
The IUPAC name of 2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid (CID 135742926) is 2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid.
What is the SMILES notation for 2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid?
The canonical SMILES for 2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid is CCc1cc(OC(F)F)cc(C#N)c1CC(=O)O.
What is the InChIKey of 2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid?
The InChIKey is HUZBPGJMKRTYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-2-7-3-9(18-12(13)14)4-8(6-15)10(7)5-11(16)17/h3-4,12H,2,5H2,1H3,(H,16,17).
What are the key properties of 2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid?
2-[2-cyano-4-(difluoromethoxy)-6-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-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid is sourced from PubChem (CID 135742926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).