3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione

C9H13FN2O2 — CID 140997522

IUPAC3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(N)c(=O)c1=O)C(C)(C)F
InChIInChI=1S/C9H13FN2O2/c1-4(9(2,3)10)12-6-5(11)7(13)8(6)14/h4,12H,11H2,1-3H3
InChIKeyGWJMVOYWVNEYMY-UHFFFAOYSA-N
MW200.21 g/mol
LogP0.41
Rot. Bonds3

About 3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione

3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 140997522) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is 3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione
PubChem CID140997522
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Name3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(N)c(=O)c1=O)C(C)(C)F
InChIInChI=1S/C9H13FN2O2/c1-4(9(2,3)10)12-6-5(11)7(13)8(6)14/h4,12H,11H2,1-3H3
InChIKeyGWJMVOYWVNEYMY-UHFFFAOYSA-N
XLogP0.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione (CID 140997522) is 3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione is CC(Nc1c(N)c(=O)c1=O)C(C)(C)F.
What is the InChIKey of 3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is GWJMVOYWVNEYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-4(9(2,3)10)12-6-5(11)7(13)8(6)14/h4,12H,11H2,1-3H3.
What are the key properties of 3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione?
3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 200.21 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 140997522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).