3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one

C11H13ClFN3O — CID 66076668

IUPAC3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one
SMILESNc1cc(Cl)c(F)cc1NC1CCCNC1=O
InChIInChI=1S/C11H13ClFN3O/c12-6-4-8(14)10(5-7(6)13)16-9-2-1-3-15-11(9)17/h4-5,9,16H,1-3,14H2,(H,15,17)
InChIKeyXQSDRUBNYUWCLX-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.75
Rot. Bonds2

About 3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one

3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one (PubChem CID 66076668) has the molecular formula C11H13ClFN3O and a molecular weight of 257.70 g/mol. Its IUPAC name is 3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one.

Molecular Properties

Compound Name3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one
PubChem CID66076668
Molecular FormulaC11H13ClFN3O
Molecular Weight257.70 g/mol
Exact Mass257.07
IUPAC Name3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one
SMILESNc1cc(Cl)c(F)cc1NC1CCCNC1=O
InChIInChI=1S/C11H13ClFN3O/c12-6-4-8(14)10(5-7(6)13)16-9-2-1-3-15-11(9)17/h4-5,9,16H,1-3,14H2,(H,15,17)
InChIKeyXQSDRUBNYUWCLX-UHFFFAOYSA-N
XLogP1.75
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one?
The IUPAC name of 3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one (CID 66076668) is 3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one.
What is the SMILES notation for 3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one?
The canonical SMILES for 3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one is Nc1cc(Cl)c(F)cc1NC1CCCNC1=O.
What is the InChIKey of 3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one?
The InChIKey is XQSDRUBNYUWCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3O/c12-6-4-8(14)10(5-7(6)13)16-9-2-1-3-15-11(9)17/h4-5,9,16H,1-3,14H2,(H,15,17).
What are the key properties of 3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one?
3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one has a molecular weight of 257.70 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one is sourced from PubChem (CID 66076668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).