3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione

C16H17F3N2O3 — CID 18922802

IUPAC3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2cccc(OC(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C16H17F3N2O3/c1-15(2,3)21-12-11(13(22)14(12)23)20-8-9-5-4-6-10(7-9)24-16(17,18)19/h4-7,20-21H,8H2,1-3H3
InChIKeyKMZSAEWMKPSGGY-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.00
Rot. Bonds5

About 3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione

3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 18922802) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID18922802
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2cccc(OC(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C16H17F3N2O3/c1-15(2,3)21-12-11(13(22)14(12)23)20-8-9-5-4-6-10(7-9)24-16(17,18)19/h4-7,20-21H,8H2,1-3H3
InChIKeyKMZSAEWMKPSGGY-UHFFFAOYSA-N
XLogP3.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
2-ethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 107104393
N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]acetamide
CID 73253844
2,3-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 107104398
[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
CID 59517995
2,5-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-1-amine
CID 107104507
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
2-cyclopropyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-2-amine
CID 103700140
2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 103711426
5-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-3-amine
CID 103824040
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione (CID 18922802) is 3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(NCc2cccc(OC(F)(F)F)c2)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is KMZSAEWMKPSGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-15(2,3)21-12-11(13(22)14(12)23)20-8-9-5-4-6-10(7-9)24-16(17,18)19/h4-7,20-21H,8H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 342.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 18922802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).