N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide

C14H17BrClFN4O — CID 145285893

IUPACN-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide
SMILESCC/N=C(/c1cc(Cl)c(Br)c(F)c1NC=O)N1CCNCC1
InChIInChI=1S/C14H17BrClFN4O/c1-2-19-14(21-5-3-18-4-6-21)9-7-10(16)11(15)12(17)13(9)20-8-22/h7-8,18H,2-6H2,1H3,(H,20,22)/b19-14-
InChIKeyONYRMGNPCVBDKT-RGEXLXHISA-N
MW391.67 g/mol
LogP2.48
Rot. Bonds4

About N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide

N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide (PubChem CID 145285893) has the molecular formula C14H17BrClFN4O and a molecular weight of 391.67 g/mol. Its IUPAC name is N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide.

Molecular Properties

Compound NameN-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide
PubChem CID145285893
Molecular FormulaC14H17BrClFN4O
Molecular Weight391.67 g/mol
Exact Mass390.03
IUPAC NameN-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide
SMILESCC/N=C(/c1cc(Cl)c(Br)c(F)c1NC=O)N1CCNCC1
InChIInChI=1S/C14H17BrClFN4O/c1-2-19-14(21-5-3-18-4-6-21)9-7-10(16)11(15)12(17)13(9)20-8-22/h7-8,18H,2-6H2,1H3,(H,20,22)/b19-14-
InChIKeyONYRMGNPCVBDKT-RGEXLXHISA-N
XLogP2.48
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.67
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide?
The IUPAC name of N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide (CID 145285893) is N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide.
What is the SMILES notation for N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide?
The canonical SMILES for N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide is CC/N=C(/c1cc(Cl)c(Br)c(F)c1NC=O)N1CCNCC1.
What is the InChIKey of N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide?
The InChIKey is ONYRMGNPCVBDKT-RGEXLXHISA-N. The full InChI is InChI=1S/C14H17BrClFN4O/c1-2-19-14(21-5-3-18-4-6-21)9-7-10(16)11(15)12(17)13(9)20-8-22/h7-8,18H,2-6H2,1H3,(H,20,22)/b19-14-.
What are the key properties of N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide?
N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide has a molecular weight of 391.67 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-chloro-6-(N-ethyl-C-piperazin-1-ylcarbonimidoyl)-2-fluorophenyl]formamide is sourced from PubChem (CID 145285893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).