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

C15H18FNO2 — CID 10730259

IUPAC2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
SMILESCCCCC1=C(NCc2ccc(F)cc2)C(O)C1=O
InChIInChI=1S/C15H18FNO2/c1-2-3-4-12-13(15(19)14(12)18)17-9-10-5-7-11(16)8-6-10/h5-8,15,17,19H,2-4,9H2,1H3
InChIKeyJSPQRIHIAQPPEW-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.30
Rot. Bonds6

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

2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one (PubChem CID 10730259) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
PubChem CID10730259
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
SMILESCCCCC1=C(NCc2ccc(F)cc2)C(O)C1=O
InChIInChI=1S/C15H18FNO2/c1-2-3-4-12-13(15(19)14(12)18)17-9-10-5-7-11(16)8-6-10/h5-8,15,17,19H,2-4,9H2,1H3
InChIKeyJSPQRIHIAQPPEW-UHFFFAOYSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Benzylamino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)cyclohex-2-en-1-one
CID 129768603
3-Benzylamino-2-(2,2,2-trifluoro-1-hydroxy-ethyl)cyclohex-2-en-1-one
CID 129768691
2-Butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one
CID 10495386
4-{[(1R)-2-Hydroxy-1-phenylethyl]amino}pent-3-en-2-one
CID 71386842
4-Hydroxy-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one
CID 10640378
3-[(3-Fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
CID 10845982
3-(Benzylamino)-1-(4-fluorophenyl)-2-hydroxypropan-1-one
CID 165448442
3-Amino-4-[[2-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione
CID 167768518
4-Hydroxy-2-phenyl-3-(prop-2-enylamino)cyclobut-2-en-1-one
CID 10632452
3-(Benzylamino)-1-cyclopentyl-2-hydroxypropan-1-one
CID 71083073
(E)-N-[(1S,2R)-2-hydroxy-3-oxo-1-phenylbutyl]-2-methylbut-2-enamide
CID 89575807
3-(Benzylamino)-4-hydroxy-2-(methylamino)cyclobut-2-en-1-one
CID 134333880

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one (CID 10730259) is 2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one is CCCCC1=C(NCc2ccc(F)cc2)C(O)C1=O.
What is the InChIKey of 2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one?
The InChIKey is JSPQRIHIAQPPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-2-3-4-12-13(15(19)14(12)18)17-9-10-5-7-11(16)8-6-10/h5-8,15,17,19H,2-4,9H2,1H3.
What are the key properties of 2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one?
2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one has a molecular weight of 263.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 10730259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).