tert-butyl 2-(2-cyano-3-fluoroanilino)acetate

C13H15FN2O2 — CID 60824669

IUPACtert-butyl 2-(2-cyano-3-fluoroanilino)acetate
SMILESCC(C)(C)OC(=O)CNc1cccc(F)c1C#N
InChIInChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)8-16-11-6-4-5-10(14)9(11)7-15/h4-6,16H,8H2,1-3H3
InChIKeyRAQOUAIHZLMWMS-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl 2-(2-cyano-3-fluoroanilino)acetate

tert-butyl 2-(2-cyano-3-fluoroanilino)acetate (PubChem CID 60824669) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is tert-butyl 2-(2-cyano-3-fluoroanilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-cyano-3-fluoroanilino)acetate
PubChem CID60824669
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Nametert-butyl 2-(2-cyano-3-fluoroanilino)acetate
SMILESCC(C)(C)OC(=O)CNc1cccc(F)c1C#N
InChIInChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)8-16-11-6-4-5-10(14)9(11)7-15/h4-6,16H,8H2,1-3H3
InChIKeyRAQOUAIHZLMWMS-UHFFFAOYSA-N
XLogP2.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643983
3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid
CID 106108357
2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 79563190
2-[[(Z)-3-chloro-2-methylprop-2-enyl]amino]-6-fluorobenzonitrile
CID 106437488
2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile
CID 43580632
methyl 2-(2-cyano-3-methylanilino)acetate
CID 107799414
2-amino-N-(2-cyano-3-fluorophenyl)-2-methylpropanamide
CID 61264990
N-(2-cyano-3-fluorophenyl)propanamide
CID 43580352
3-(2-cyano-3-fluoroanilino)-2-phenylpropanoic acid
CID 64566700
tert-butyl 2-(3-chloro-2-methylanilino)acetate
CID 60679121
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
3-amino-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-cyano-3-fluoroanilino)acetate?
The IUPAC name of tert-butyl 2-(2-cyano-3-fluoroanilino)acetate (CID 60824669) is tert-butyl 2-(2-cyano-3-fluoroanilino)acetate.
What is the SMILES notation for tert-butyl 2-(2-cyano-3-fluoroanilino)acetate?
The canonical SMILES for tert-butyl 2-(2-cyano-3-fluoroanilino)acetate is CC(C)(C)OC(=O)CNc1cccc(F)c1C#N.
What is the InChIKey of tert-butyl 2-(2-cyano-3-fluoroanilino)acetate?
The InChIKey is RAQOUAIHZLMWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)8-16-11-6-4-5-10(14)9(11)7-15/h4-6,16H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(2-cyano-3-fluoroanilino)acetate?
tert-butyl 2-(2-cyano-3-fluoroanilino)acetate has a molecular weight of 250.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-cyano-3-fluoroanilino)acetate is sourced from PubChem (CID 60824669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).