2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide

C9H6ClF2N3 — CID 169366126

IUPAC2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide
SMILESN#Cc1c(F)cc(/N=C(/N)CCl)cc1F
InChIInChI=1S/C9H6ClF2N3/c10-3-9(14)15-5-1-7(11)6(4-13)8(12)2-5/h1-2H,3H2,(H2,14,15)
InChIKeyJIUUVONQQVSISH-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.06
Rot. Bonds2

About 2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide

2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide (PubChem CID 169366126) has the molecular formula C9H6ClF2N3 and a molecular weight of 229.62 g/mol. Its IUPAC name is 2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide
PubChem CID169366126
Molecular FormulaC9H6ClF2N3
Molecular Weight229.62 g/mol
Exact Mass229.02
IUPAC Name2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide
SMILESN#Cc1c(F)cc(/N=C(/N)CCl)cc1F
InChIInChI=1S/C9H6ClF2N3/c10-3-9(14)15-5-1-7(11)6(4-13)8(12)2-5/h1-2H,3H2,(H2,14,15)
InChIKeyJIUUVONQQVSISH-UHFFFAOYSA-N
XLogP2.06
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.06
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-cyano-3,5-difluorophenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide (CID 169366126) is 2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide is N#Cc1c(F)cc(/N=C(/N)CCl)cc1F.
What is the InChIKey of 2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide?
The InChIKey is JIUUVONQQVSISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N3/c10-3-9(14)15-5-1-7(11)6(4-13)8(12)2-5/h1-2H,3H2,(H2,14,15).
What are the key properties of 2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide?
2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide has a molecular weight of 229.62 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(4-cyano-3,5-difluorophenyl)ethanimidamide is sourced from PubChem (CID 169366126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).