1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

C16H14F6N4O2 — CID 91392016

IUPAC1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
SMILES[H]/N=C1\CN(C(=O)CC(=O)Cc2cc(F)c(F)cc2F)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C16H14F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26(13(23)7-25)15(24)16(20,21)22/h4,6,23-24H,1-3,5,7H2/b23-13+,24-15+
InChIKeyDHHHYOONHANMOU-CLKIXKSOSA-N
MW408.30 g/mol
LogP2.27
Rot. Bonds4

About 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione (PubChem CID 91392016) has the molecular formula C16H14F6N4O2 and a molecular weight of 408.30 g/mol. Its IUPAC name is 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
PubChem CID91392016
Molecular FormulaC16H14F6N4O2
Molecular Weight408.30 g/mol
Exact Mass408.10
IUPAC Name1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
SMILES[H]/N=C1\CN(C(=O)CC(=O)Cc2cc(F)c(F)cc2F)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C16H14F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26(13(23)7-25)15(24)16(20,21)22/h4,6,23-24H,1-3,5,7H2/b23-13+,24-15+
InChIKeyDHHHYOONHANMOU-CLKIXKSOSA-N
XLogP2.27
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The IUPAC name of 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione (CID 91392016) is 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione.
What is the SMILES notation for 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The canonical SMILES for 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione is [H]/N=C1\CN(C(=O)CC(=O)Cc2cc(F)c(F)cc2F)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The InChIKey is DHHHYOONHANMOU-CLKIXKSOSA-N. The full InChI is InChI=1S/C16H14F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26(13(23)7-25)15(24)16(20,21)22/h4,6,23-24H,1-3,5,7H2/b23-13+,24-15+.
What are the key properties of 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione has a molecular weight of 408.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione is sourced from PubChem (CID 91392016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).