2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide

C12H18FN3O — CID 112737973

IUPAC2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide
SMILESCC(C)C(C)(Nc1cccc(F)c1N)C(N)=O
InChIInChI=1S/C12H18FN3O/c1-7(2)12(3,11(15)17)16-9-6-4-5-8(13)10(9)14/h4-7,16H,14H2,1-3H3,(H2,15,17)
InChIKeyIUOQHBCBMGOXCR-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.72
Rot. Bonds4

About 2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide

2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide (PubChem CID 112737973) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide.

Molecular Properties

Compound Name2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide
PubChem CID112737973
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide
SMILESCC(C)C(C)(Nc1cccc(F)c1N)C(N)=O
InChIInChI=1S/C12H18FN3O/c1-7(2)12(3,11(15)17)16-9-6-4-5-8(13)10(9)14/h4-7,16H,14H2,1-3H3,(H2,15,17)
InChIKeyIUOQHBCBMGOXCR-UHFFFAOYSA-N
XLogP1.72
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.72
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 2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide?
The IUPAC name of 2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide (CID 112737973) is 2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide.
What is the SMILES notation for 2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide?
The canonical SMILES for 2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide is CC(C)C(C)(Nc1cccc(F)c1N)C(N)=O.
What is the InChIKey of 2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide?
The InChIKey is IUOQHBCBMGOXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-7(2)12(3,11(15)17)16-9-6-4-5-8(13)10(9)14/h4-7,16H,14H2,1-3H3,(H2,15,17).
What are the key properties of 2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide?
2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide has a molecular weight of 239.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide is sourced from PubChem (CID 112737973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).