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

C16H10FNO2 — CID 22550367

IUPAC3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cccc(F)c2)c(-c2ccccc2)c1=O
InChIInChI=1S/C16H10FNO2/c17-11-7-4-8-12(9-11)18-14-13(15(19)16(14)20)10-5-2-1-3-6-10/h1-9,18H
InChIKeyNXXXJPREHFFJTG-UHFFFAOYSA-N
MW267.26 g/mol
LogP2.83
Rot. Bonds3

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

3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione (PubChem CID 22550367) has the molecular formula C16H10FNO2 and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione
PubChem CID22550367
Molecular FormulaC16H10FNO2
Molecular Weight267.26 g/mol
Exact Mass267.07
IUPAC Name3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cccc(F)c2)c(-c2ccccc2)c1=O
InChIInChI=1S/C16H10FNO2/c17-11-7-4-8-12(9-11)18-14-13(15(19)16(14)20)10-5-2-1-3-6-10/h1-9,18H
InChIKeyNXXXJPREHFFJTG-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
CID 22550612
3-(3-fluoroanilino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
CID 20926835
N-(3-fluorophenyl)-3-phenylaniline
CID 126702115
3-fluoro-N-phenylaniline
CID 2774466
3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917459
3-(3-fluoroanilino)-1-(2-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595208
3-fluoro-N-(4-fluorophenyl)aniline
CID 54316192
3-(3-fluoroanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594588
N-(3-fluorophenyl)-2,6-diphenylpyrimidin-4-amine
CID 827706
N-(3-fluorophenyl)-2-methyl-5-oxo-4-phenyl-1,2-oxazole-3-carboxamide
CID 110680910
3,6-difluoro-1-N,2-N,4-N,5-N-tetraphenylbenzene-1,2,4,5-tetramine
CID 101426182
3-(3-fluoroanilino)-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110596146

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione (CID 22550367) is 3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione is O=c1c(Nc2cccc(F)c2)c(-c2ccccc2)c1=O.
What is the InChIKey of 3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione?
The InChIKey is NXXXJPREHFFJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO2/c17-11-7-4-8-12(9-11)18-14-13(15(19)16(14)20)10-5-2-1-3-6-10/h1-9,18H.
What are the key properties of 3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione?
3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione has a molecular weight of 267.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-4-phenylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).