2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide

C10H9ClFN3 — CID 169367634

IUPAC2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide
SMILESN#CCc1ccc(/N=C(/N)CCl)c(F)c1
InChIInChI=1S/C10H9ClFN3/c11-6-10(14)15-9-2-1-7(3-4-13)5-8(9)12/h1-2,5H,3,6H2,(H2,14,15)
InChIKeyKKVSXKTUVWREIC-UHFFFAOYSA-N
MW225.65 g/mol
LogP2.12
Rot. Bonds3

About 2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide

2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide (PubChem CID 169367634) has the molecular formula C10H9ClFN3 and a molecular weight of 225.65 g/mol. Its IUPAC name is 2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide
PubChem CID169367634
Molecular FormulaC10H9ClFN3
Molecular Weight225.65 g/mol
Exact Mass225.05
IUPAC Name2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide
SMILESN#CCc1ccc(/N=C(/N)CCl)c(F)c1
InChIInChI=1S/C10H9ClFN3/c11-6-10(14)15-9-2-1-7(3-4-13)5-8(9)12/h1-2,5H,3,6H2,(H2,14,15)
InChIKeyKKVSXKTUVWREIC-UHFFFAOYSA-N
XLogP2.12
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide (CID 169367634) is 2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide is N#CCc1ccc(/N=C(/N)CCl)c(F)c1.
What is the InChIKey of 2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide?
The InChIKey is KKVSXKTUVWREIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3/c11-6-10(14)15-9-2-1-7(3-4-13)5-8(9)12/h1-2,5H,3,6H2,(H2,14,15).
What are the key properties of 2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide?
2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide has a molecular weight of 225.65 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-(cyanomethyl)-2-fluorophenyl]ethanimidamide is sourced from PubChem (CID 169367634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).