3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide

C11H16ClFN4O — CID 106095656

IUPAC3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C11H16ClFN4O/c1-11(2,4-7(16)18)17-10-6(15)3-5(14)8(12)9(10)13/h3,17H,4,14-15H2,1-2H3,(H2,16,18)
InChIKeyJAKNNFOIWPNEMM-UHFFFAOYSA-N
MW274.73 g/mol
LogP1.71
Rot. Bonds4

About 3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide

3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide (PubChem CID 106095656) has the molecular formula C11H16ClFN4O and a molecular weight of 274.73 g/mol. Its IUPAC name is 3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide.

Molecular Properties

Compound Name3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide
PubChem CID106095656
Molecular FormulaC11H16ClFN4O
Molecular Weight274.73 g/mol
Exact Mass274.10
IUPAC Name3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C11H16ClFN4O/c1-11(2,4-7(16)18)17-10-6(15)3-5(14)8(12)9(10)13/h3,17H,4,14-15H2,1-2H3,(H2,16,18)
InChIKeyJAKNNFOIWPNEMM-UHFFFAOYSA-N
XLogP1.71
TPSA107.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2,6-dichloroanilino)-3-methylbutanamide
CID 106095679
5-chloro-6-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,2,4-triamine
CID 103552522
3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 103553391
N-cyclopropyl-2-(4,6-diamino-3-chloro-2-fluoroanilino)acetamide
CID 103552696
3-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanamide
CID 106098086
3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol
CID 103553394
5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553150
3-[(4-amino-6-chloro-2-pyridinyl)amino]-3-methylbutanamide
CID 106095681
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095511
1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol
CID 106284341
5-chloro-1-N-(2-ethylphenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552610
2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide
CID 103553561

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide?
The IUPAC name of 3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide (CID 106095656) is 3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide.
What is the SMILES notation for 3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide?
The canonical SMILES for 3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide is CC(C)(CC(N)=O)Nc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide?
The InChIKey is JAKNNFOIWPNEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN4O/c1-11(2,4-7(16)18)17-10-6(15)3-5(14)8(12)9(10)13/h3,17H,4,14-15H2,1-2H3,(H2,16,18).
What are the key properties of 3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide?
3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide has a molecular weight of 274.73 g/mol, XLogP of 1.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide is sourced from PubChem (CID 106095656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).