2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide

C13H18ClFN4O — CID 76873192

IUPAC2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
SMILESNC(CN1CCN(Cc2c(F)cccc2Cl)CC1)=NO
InChIInChI=1S/C13H18ClFN4O/c14-11-2-1-3-12(15)10(11)8-18-4-6-19(7-5-18)9-13(16)17-20/h1-3,20H,4-9H2,(H2,16,17)
InChIKeyFLEUQVBUEKPISH-UHFFFAOYSA-N
MW300.76 g/mol
LogP1.34
Rot. Bonds4

About 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide

2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide (PubChem CID 76873192) has the molecular formula C13H18ClFN4O and a molecular weight of 300.76 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
PubChem CID76873192
Molecular FormulaC13H18ClFN4O
Molecular Weight300.76 g/mol
Exact Mass300.12
IUPAC Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
SMILESNC(CN1CCN(Cc2c(F)cccc2Cl)CC1)=NO
InChIInChI=1S/C13H18ClFN4O/c14-11-2-1-3-12(15)10(11)8-18-4-6-19(7-5-18)9-13(16)17-20/h1-3,20H,4-9H2,(H2,16,17)
InChIKeyFLEUQVBUEKPISH-UHFFFAOYSA-N
XLogP1.34
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide (CID 76873192) is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide is NC(CN1CCN(Cc2c(F)cccc2Cl)CC1)=NO.
What is the InChIKey of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide?
The InChIKey is FLEUQVBUEKPISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN4O/c14-11-2-1-3-12(15)10(11)8-18-4-6-19(7-5-18)9-13(16)17-20/h1-3,20H,4-9H2,(H2,16,17).
What are the key properties of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide?
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide has a molecular weight of 300.76 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 76873192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).