2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one

C16H18F3NO2 — CID 10495386

IUPAC2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one
SMILESCCCCC1=C(NCc2cccc(C(F)(F)F)c2)C(O)C1=O
InChIInChI=1S/C16H18F3NO2/c1-2-3-7-12-13(15(22)14(12)21)20-9-10-5-4-6-11(8-10)16(17,18)19/h4-6,8,15,20,22H,2-3,7,9H2,1H3
InChIKeyAKVNYMKQTGPPMA-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.18
Rot. Bonds6

About 2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one

2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one (PubChem CID 10495386) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one
PubChem CID10495386
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one
SMILESCCCCC1=C(NCc2cccc(C(F)(F)F)c2)C(O)C1=O
InChIInChI=1S/C16H18F3NO2/c1-2-3-7-12-13(15(22)14(12)21)20-9-10-5-4-6-11(8-10)16(17,18)19/h4-6,8,15,20,22H,2-3,7,9H2,1H3
InChIKeyAKVNYMKQTGPPMA-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Benzylamino-5,5-dimethyl-2-(2,2,3,3,3-penta-fluoro-1-hydroxypropyl)cyclohex-2-en-1-one
CID 129768532
3-Benzylamino-5,5-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)cyclohex-2-en-1-one
CID 129768544
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
3-(4-Fluorobenzylamino)-5,5-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)cyclohex-2-en-1-one
CID 129768693
4,4-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one
CID 101378313
4-Hydroxy-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one
CID 10640378
2-Butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
CID 10730259
3-[(3-Fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
CID 10845982
4,4-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one
CID 11689508
4-Hydroxy-2-phenyl-3-(prop-2-enylamino)cyclobut-2-en-1-one
CID 10632452
4-Hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one
CID 10516801

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one?
The IUPAC name of 2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one (CID 10495386) is 2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one is CCCCC1=C(NCc2cccc(C(F)(F)F)c2)C(O)C1=O.
What is the InChIKey of 2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one?
The InChIKey is AKVNYMKQTGPPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-2-3-7-12-13(15(22)14(12)21)20-9-10-5-4-6-11(8-10)16(17,18)19/h4-6,8,15,20,22H,2-3,7,9H2,1H3.
What are the key properties of 2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one?
2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one has a molecular weight of 313.32 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one is sourced from PubChem (CID 10495386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).