methyl 4-(2-cyano-4-fluoroanilino)butanoate

C12H13FN2O2 — CID 82015683

IUPACmethyl 4-(2-cyano-4-fluoroanilino)butanoate
SMILESCOC(=O)CCCNc1ccc(F)cc1C#N
InChIInChI=1S/C12H13FN2O2/c1-17-12(16)3-2-6-15-11-5-4-10(13)7-9(11)8-14/h4-5,7,15H,2-3,6H2,1H3
InChIKeyQQWANCOMRVAPFZ-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.06
Rot. Bonds5

About methyl 4-(2-cyano-4-fluoroanilino)butanoate

methyl 4-(2-cyano-4-fluoroanilino)butanoate (PubChem CID 82015683) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is methyl 4-(2-cyano-4-fluoroanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-cyano-4-fluoroanilino)butanoate
PubChem CID82015683
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Namemethyl 4-(2-cyano-4-fluoroanilino)butanoate
SMILESCOC(=O)CCCNc1ccc(F)cc1C#N
InChIInChI=1S/C12H13FN2O2/c1-17-12(16)3-2-6-15-11-5-4-10(13)7-9(11)8-14/h4-5,7,15H,2-3,6H2,1H3
InChIKeyQQWANCOMRVAPFZ-UHFFFAOYSA-N
XLogP2.06
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyano-4-fluoroanilino)butanoate?
The IUPAC name of methyl 4-(2-cyano-4-fluoroanilino)butanoate (CID 82015683) is methyl 4-(2-cyano-4-fluoroanilino)butanoate.
What is the SMILES notation for methyl 4-(2-cyano-4-fluoroanilino)butanoate?
The canonical SMILES for methyl 4-(2-cyano-4-fluoroanilino)butanoate is COC(=O)CCCNc1ccc(F)cc1C#N.
What is the InChIKey of methyl 4-(2-cyano-4-fluoroanilino)butanoate?
The InChIKey is QQWANCOMRVAPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-17-12(16)3-2-6-15-11-5-4-10(13)7-9(11)8-14/h4-5,7,15H,2-3,6H2,1H3.
What are the key properties of methyl 4-(2-cyano-4-fluoroanilino)butanoate?
methyl 4-(2-cyano-4-fluoroanilino)butanoate has a molecular weight of 236.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyano-4-fluoroanilino)butanoate is sourced from PubChem (CID 82015683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).