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

C9H12FNO2 — CID 140997528

IUPAC3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCC(Nc1cc(=O)c1=O)C(C)(C)F
InChIInChI=1S/C9H12FNO2/c1-5(9(2,3)10)11-6-4-7(12)8(6)13/h4-5,11H,1-3H3
InChIKeyFBXPABKFEDAQGO-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.83
Rot. Bonds3

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

3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 140997528) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione
PubChem CID140997528
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCC(Nc1cc(=O)c1=O)C(C)(C)F
InChIInChI=1S/C9H12FNO2/c1-5(9(2,3)10)11-6-4-7(12)8(6)13/h4-5,11H,1-3H3
InChIKeyFBXPABKFEDAQGO-UHFFFAOYSA-N
XLogP0.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione (CID 140997528) is 3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione is CC(Nc1cc(=O)c1=O)C(C)(C)F.
What is the InChIKey of 3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is FBXPABKFEDAQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-5(9(2,3)10)11-6-4-7(12)8(6)13/h4-5,11H,1-3H3.
What are the key properties of 3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione?
3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 185.20 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 140997528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).