2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid

C12H11FN2O4 — CID 61327661

IUPAC2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid
SMILESCc1c(F)cc(C#N)cc1NC(=O)COCC(=O)O
InChIInChI=1S/C12H11FN2O4/c1-7-9(13)2-8(4-14)3-10(7)15-11(16)5-19-6-12(17)18/h2-3H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyDBYYWJPNXOMSOG-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.05
Rot. Bonds5

About 2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid

2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid (PubChem CID 61327661) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid
PubChem CID61327661
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid
SMILESCc1c(F)cc(C#N)cc1NC(=O)COCC(=O)O
InChIInChI=1S/C12H11FN2O4/c1-7-9(13)2-8(4-14)3-10(7)15-11(16)5-19-6-12(17)18/h2-3H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyDBYYWJPNXOMSOG-UHFFFAOYSA-N
XLogP1.05
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide
CID 60841231
N-(5-cyano-3-fluoro-2-methylphenyl)-4-hydroxypentanamide
CID 79200626
5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide
CID 114014772
6-amino-N-(5-cyano-3-fluoro-2-methylphenyl)hexanamide
CID 43712227
N-(5-cyano-3-fluoro-2-methylphenyl)-3-(ethylamino)butanamide
CID 62838481
N-(5-cyano-3-fluoro-2-methylphenyl)-3-(cyclopropylamino)propanamide
CID 54925369
3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid
CID 43715608
2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79797820
3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid
CID 61327665
(2S)-2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3-dimethylbutanamide
CID 61178263
N-(5-cyano-3-fluoro-2-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61259196

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid (CID 61327661) is 2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid is Cc1c(F)cc(C#N)cc1NC(=O)COCC(=O)O.
What is the InChIKey of 2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid?
The InChIKey is DBYYWJPNXOMSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-7-9(13)2-8(4-14)3-10(7)15-11(16)5-19-6-12(17)18/h2-3H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid?
2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid has a molecular weight of 266.23 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61327661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).