methyl 2-(2-cyano-3-fluoroanilino)butanoate

C12H13FN2O2 — CID 115352415

IUPACmethyl 2-(2-cyano-3-fluoroanilino)butanoate
SMILESCCC(Nc1cccc(F)c1C#N)C(=O)OC
InChIInChI=1S/C12H13FN2O2/c1-3-10(12(16)17-2)15-11-6-4-5-9(13)8(11)7-14/h4-6,10,15H,3H2,1-2H3
InChIKeyXAOUJNLYPSKNKC-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.06
Rot. Bonds4

About methyl 2-(2-cyano-3-fluoroanilino)butanoate

methyl 2-(2-cyano-3-fluoroanilino)butanoate (PubChem CID 115352415) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is methyl 2-(2-cyano-3-fluoroanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-3-fluoroanilino)butanoate
PubChem CID115352415
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-(2-cyano-3-fluoroanilino)butanoate
SMILESCCC(Nc1cccc(F)c1C#N)C(=O)OC
InChIInChI=1S/C12H13FN2O2/c1-3-10(12(16)17-2)15-11-6-4-5-9(13)8(11)7-14/h4-6,10,15H,3H2,1-2H3
InChIKeyXAOUJNLYPSKNKC-UHFFFAOYSA-N
XLogP2.06
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-fluoro-2-methylanilino)butanoate
CID 79118150
2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid
CID 79513203
2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
CID 43778303
2-amino-N-(2-cyano-3-fluorophenyl)-3-methoxypropanamide
CID 81081464
N-(2-cyano-3-fluorophenyl)propanamide
CID 43580352
2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile
CID 56789855
methyl 2-(2-bromo-6-fluoroanilino)butanoate
CID 107598578
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
2-(2-cyano-3-fluoroanilino)-N,N-dimethylpropanamide
CID 43580682
3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid
CID 106108357
3-amino-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580751
2-(2,3-difluoroanilino)butanamide
CID 62900030

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyano-3-fluoroanilino)butanoate?
The IUPAC name of methyl 2-(2-cyano-3-fluoroanilino)butanoate (CID 115352415) is methyl 2-(2-cyano-3-fluoroanilino)butanoate.
What is the SMILES notation for methyl 2-(2-cyano-3-fluoroanilino)butanoate?
The canonical SMILES for methyl 2-(2-cyano-3-fluoroanilino)butanoate is CCC(Nc1cccc(F)c1C#N)C(=O)OC.
What is the InChIKey of methyl 2-(2-cyano-3-fluoroanilino)butanoate?
The InChIKey is XAOUJNLYPSKNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-3-10(12(16)17-2)15-11-6-4-5-9(13)8(11)7-14/h4-6,10,15H,3H2,1-2H3.
What are the key properties of methyl 2-(2-cyano-3-fluoroanilino)butanoate?
methyl 2-(2-cyano-3-fluoroanilino)butanoate has a molecular weight of 236.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyano-3-fluoroanilino)butanoate is sourced from PubChem (CID 115352415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).