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

C16H17F3N2O2 — CID 18922799

IUPAC3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2cccc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C16H17F3N2O2/c1-15(2,3)21-12-11(13(22)14(12)23)20-8-9-5-4-6-10(7-9)16(17,18)19/h4-7,20-21H,8H2,1-3H3
InChIKeyNFEZQAGVBTVVTM-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.12
Rot. Bonds4

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

3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 18922799) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID18922799
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2cccc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C16H17F3N2O2/c1-15(2,3)21-12-11(13(22)14(12)23)20-8-9-5-4-6-10(7-9)16(17,18)19/h4-7,20-21H,8H2,1-3H3
InChIKeyNFEZQAGVBTVVTM-UHFFFAOYSA-N
XLogP3.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butylamino)-4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 18922802
4-bromo-2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 29016762
2-chloro-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 66252816
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;molecular hydrogen
CID 145483676
2-chloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
CID 65485316
4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28878737
3-ethyl-6-[[3-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidine-2,4-dione
CID 146334414
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
4-(chloromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 65025403
2-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 43436206

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione (CID 18922799) is 3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(NCc2cccc(C(F)(F)F)c2)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is NFEZQAGVBTVVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-15(2,3)21-12-11(13(22)14(12)23)20-8-9-5-4-6-10(7-9)16(17,18)19/h4-7,20-21H,8H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 326.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 18922799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).