3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione

C10H6FNO2 — CID 154453029

IUPAC3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1cc(Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C10H6FNO2/c11-6-1-3-7(4-2-6)12-8-5-9(13)10(8)14/h1-5,12H
InChIKeyMKMDIVUQZSVECH-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.17
Rot. Bonds2

About 3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione

3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione (PubChem CID 154453029) has the molecular formula C10H6FNO2 and a molecular weight of 191.16 g/mol. Its IUPAC name is 3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione
PubChem CID154453029
Molecular FormulaC10H6FNO2
Molecular Weight191.16 g/mol
Exact Mass191.04
IUPAC Name3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1cc(Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C10H6FNO2/c11-6-1-3-7(4-2-6)12-8-5-9(13)10(8)14/h1-5,12H
InChIKeyMKMDIVUQZSVECH-UHFFFAOYSA-N
XLogP1.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N,5-N-tris(4-fluorophenyl)benzene-1,3,5-triamine
CID 14762541
dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
2-fluoro-N-(4-fluorophenyl)-4-iodoaniline
CID 174579692
2-fluoro-N-(4-fluorophenyl)-5-methylaniline
CID 56637557
2-(4-fluoroanilino)phenol
CID 82537401
1-N-(4-fluorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935755
5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione
CID 22918439
5-fluoro-N-(4-fluorophenyl)-2-methoxyaniline
CID 82537214
2-N-(4-fluorophenyl)-4,5-dimethylbenzene-1,2-diamine
CID 114281220
N-(4-chlorophenyl)-2,5-difluoroaniline
CID 82536926
5-bromo-2-(4-fluoroanilino)benzaldehyde
CID 17201740
4-chloro-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148758

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione (CID 154453029) is 3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione is O=c1cc(Nc2ccc(F)cc2)c1=O.
What is the InChIKey of 3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is MKMDIVUQZSVECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO2/c11-6-1-3-7(4-2-6)12-8-5-9(13)10(8)14/h1-5,12H.
What are the key properties of 3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione?
3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 191.16 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 154453029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).