3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one

C11H10FNO2 — CID 10845982

IUPAC3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
SMILESO=C1C=C(NCc2cccc(F)c2)C1O
InChIInChI=1S/C11H10FNO2/c12-8-3-1-2-7(4-8)6-13-9-5-10(14)11(9)15/h1-5,11,13,15H,6H2
InChIKeyXHTHMBODSUTVGP-UHFFFAOYSA-N
MW207.20 g/mol
LogP0.74
Rot. Bonds3

About 3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one

3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one (PubChem CID 10845982) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
PubChem CID10845982
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
SMILESO=C1C=C(NCc2cccc(F)c2)C1O
InChIInChI=1S/C11H10FNO2/c12-8-3-1-2-7(4-8)6-13-9-5-10(14)11(9)15/h1-5,11,13,15H,6H2
InChIKeyXHTHMBODSUTVGP-UHFFFAOYSA-N
XLogP0.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Benzylamino)-4-((1-hydroxy-2-methylpropan-2-yl)amino)cyclobut-3-ene-1,2-dione
CID 49657619
2-Butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one
CID 10495386
(Z)-4-(benzylamino)-5,5-difluoro-2-oxopent-3-enoic acid
CID 134366629
N-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-4-oxo-1H-pyridine-3-carboxamide
CID 141159987
4-(Benzylamino)-5,5-difluoro-2-oxopent-3-enoic acid
CID 154008384
3-Benzylamino-4-hydroxypent-2-enoic acid
CID 129654992
2-Butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
CID 10730259
3-[(4-Chlorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
CID 10489295
3-(benzylamino)-4-{[(2S)-2-hydroxypropyl]amino}cyclobut-3-ene-1,2-dione
CID 49657165
3-Hydroxy-4-(1-phenylpropa-1,2-dienylamino)butan-2-one
CID 89174151
3-(Benzylamino)-4-hydroxy-2-(methylamino)cyclobut-2-en-1-one
CID 134333880
5-[[2-(Benzylamino)-3-hydroxy-4-oxocyclobuten-1-yl]amino]-4-hydroxy-1-methylpyridin-2-one;ethane
CID 142180152

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one (CID 10845982) is 3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one is O=C1C=C(NCc2cccc(F)c2)C1O.
What is the InChIKey of 3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one?
The InChIKey is XHTHMBODSUTVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c12-8-3-1-2-7(4-8)6-13-9-5-10(14)11(9)15/h1-5,11,13,15H,6H2.
What are the key properties of 3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one?
3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one has a molecular weight of 207.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 10845982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).