3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione

C13H11F3N2O3 — CID 167904447

IUPAC3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@H](Nc1c(N)c(=O)c1=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O3/c1-6(18-10-9(17)11(19)12(10)20)7-3-2-4-8(5-7)21-13(14,15)16/h2-6,18H,17H2,1H3/t6-/m0/s1
InChIKeyUEZCLEJVXNXSTL-LURJTMIESA-N
MW300.24 g/mol
LogP1.94
Rot. Bonds4

About 3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione

3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 167904447) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID167904447
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@H](Nc1c(N)c(=O)c1=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O3/c1-6(18-10-9(17)11(19)12(10)20)7-3-2-4-8(5-7)21-13(14,15)16/h2-6,18H,17H2,1H3/t6-/m0/s1
InChIKeyUEZCLEJVXNXSTL-LURJTMIESA-N
XLogP1.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyrazin-2-amine
CID 133348279
(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 157229998
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
CID 69052819
methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 107105204
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
[4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]hydrazine
CID 105207651
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione (CID 167904447) is 3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione is C[C@H](Nc1c(N)c(=O)c1=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is UEZCLEJVXNXSTL-LURJTMIESA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-6(18-10-9(17)11(19)12(10)20)7-3-2-4-8(5-7)21-13(14,15)16/h2-6,18H,17H2,1H3/t6-/m0/s1.
What are the key properties of 3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione?
3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 300.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167904447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).