3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid

C11H11FN2O3 — CID 106108357

IUPAC3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid
SMILESCOC(CNc1cccc(F)c1C#N)C(=O)O
InChIInChI=1S/C11H11FN2O3/c1-17-10(11(15)16)6-14-9-4-2-3-8(12)7(9)5-13/h2-4,10,14H,6H2,1H3,(H,15,16)
InChIKeySVOMSWWIHXGROF-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.21
Rot. Bonds5

About 3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid

3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid (PubChem CID 106108357) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is 3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid
PubChem CID106108357
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid
SMILESCOC(CNc1cccc(F)c1C#N)C(=O)O
InChIInChI=1S/C11H11FN2O3/c1-17-10(11(15)16)6-14-9-4-2-3-8(12)7(9)5-13/h2-4,10,14H,6H2,1H3,(H,15,16)
InChIKeySVOMSWWIHXGROF-UHFFFAOYSA-N
XLogP1.21
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid
CID 106108553
3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid
CID 64566700
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
tert-butyl 2-(2-cyano-3-fluoroanilino)acetate
CID 60824669
2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid
CID 79513203
2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile
CID 81093722
2-fluoro-6-(2-phenylpropylamino)benzonitrile
CID 43399520
methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643983
methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415
3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108640
2-amino-N-(2-cyano-3-fluorophenyl)-3-methoxypropanamide
CID 81081464
2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 65223662

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid?
The IUPAC name of 3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid (CID 106108357) is 3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid?
The canonical SMILES for 3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid is COC(CNc1cccc(F)c1C#N)C(=O)O.
What is the InChIKey of 3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid?
The InChIKey is SVOMSWWIHXGROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-17-10(11(15)16)6-14-9-4-2-3-8(12)7(9)5-13/h2-4,10,14H,6H2,1H3,(H,15,16).
What are the key properties of 3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid?
3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid has a molecular weight of 238.22 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid is sourced from PubChem (CID 106108357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).