3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

C18H12F6N4O2 — CID 169099220

IUPAC3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESNc1ccc(Nc2c(Nc3ccc(N)c(C(F)(F)F)c3)c(=O)c2=O)cc1C(F)(F)F
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)9-5-7(1-3-11(9)25)27-13-14(16(30)15(13)29)28-8-2-4-12(26)10(6-8)18(22,23)24/h1-6,27-28H,25-26H2
InChIKeyMBWHOZJOYIAFOS-UHFFFAOYSA-N
MW430.31 g/mol
LogP3.97
Rot. Bonds4

About 3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 169099220) has the molecular formula C18H12F6N4O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is 3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID169099220
Molecular FormulaC18H12F6N4O2
Molecular Weight430.31 g/mol
Exact Mass430.09
IUPAC Name3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESNc1ccc(Nc2c(Nc3ccc(N)c(C(F)(F)F)c3)c(=O)c2=O)cc1C(F)(F)F
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)9-5-7(1-3-11(9)25)27-13-14(16(30)15(13)29)28-8-2-4-12(26)10(6-8)18(22,23)24/h1-6,27-28H,25-26H2
InChIKeyMBWHOZJOYIAFOS-UHFFFAOYSA-N
XLogP3.97
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 169099220) is 3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is Nc1ccc(Nc2c(Nc3ccc(N)c(C(F)(F)F)c3)c(=O)c2=O)cc1C(F)(F)F.
What is the InChIKey of 3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is MBWHOZJOYIAFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O2/c19-17(20,21)9-5-7(1-3-11(9)25)27-13-14(16(30)15(13)29)28-8-2-4-12(26)10(6-8)18(22,23)24/h1-6,27-28H,25-26H2.
What are the key properties of 3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 430.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 169099220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).