3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione

C15H11F6NO3 — CID 154729722

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C15H11F6NO3/c1-2-25-13-10(11(23)12(13)24)22-6-7-3-8(14(16,17)18)5-9(4-7)15(19,20)21/h3-5,22H,2,6H2,1H3
InChIKeyATYYVPJMXJYBLT-UHFFFAOYSA-N
MW367.25 g/mol
LogP3.33
Rot. Bonds5

About 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione

3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione (PubChem CID 154729722) has the molecular formula C15H11F6NO3 and a molecular weight of 367.25 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione
PubChem CID154729722
Molecular FormulaC15H11F6NO3
Molecular Weight367.25 g/mol
Exact Mass367.06
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C15H11F6NO3/c1-2-25-13-10(11(23)12(13)24)22-6-7-3-8(14(16,17)18)5-9(4-7)15(19,20)21/h3-5,22H,2,6H2,1H3
InChIKeyATYYVPJMXJYBLT-UHFFFAOYSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione (CID 154729722) is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione is CCOc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione?
The InChIKey is ATYYVPJMXJYBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6NO3/c1-2-25-13-10(11(23)12(13)24)22-6-7-3-8(14(16,17)18)5-9(4-7)15(19,20)21/h3-5,22H,2,6H2,1H3.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione?
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione has a molecular weight of 367.25 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-ethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 154729722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).