2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid

C11H9FN2O4 — CID 79513207

IUPAC2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid
SMILESN#Cc1c(F)cccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H9FN2O4/c12-8-2-1-3-9(7(8)4-13)14(5-10(15)16)6-11(17)18/h1-3H,5-6H2,(H,15,16)(H,17,18)
InChIKeyCEQUWQGRXQMXMM-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.67
Rot. Bonds5

About 2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid

2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid (PubChem CID 79513207) has the molecular formula C11H9FN2O4 and a molecular weight of 252.20 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid
PubChem CID79513207
Molecular FormulaC11H9FN2O4
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid
SMILESN#Cc1c(F)cccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H9FN2O4/c12-8-2-1-3-9(7(8)4-13)14(5-10(15)16)6-11(17)18/h1-3H,5-6H2,(H,15,16)(H,17,18)
InChIKeyCEQUWQGRXQMXMM-UHFFFAOYSA-N
XLogP0.67
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyano-3-fluoro-N-methylanilino)acetic acid
CID 79015712
2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid
CID 114880173
3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide
CID 133383931
2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid
CID 79265430
2-(2-cyano-3-fluoro-N-methylanilino)-N,N-diethylacetamide
CID 78910916
2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid
CID 107438042
N-(2-cyano-3-fluorophenyl)-N-methylprop-2-enamide
CID 156784802
ethyl 2-(2-cyano-N-cyclopropyl-3-fluoroanilino)acetate
CID 62005740
2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283991
2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid;ethane
CID 90830010
2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile
CID 79513302
2-fluoro-6-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 115765243

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid (CID 79513207) is 2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid is N#Cc1c(F)cccc1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid?
The InChIKey is CEQUWQGRXQMXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4/c12-8-2-1-3-9(7(8)4-13)14(5-10(15)16)6-11(17)18/h1-3H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid?
2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid has a molecular weight of 252.20 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid is sourced from PubChem (CID 79513207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).