2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide

C10H9ClFN3 — CID 169365904

IUPAC2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide
SMILESCc1c(C#N)ccc(/N=C(/N)CCl)c1F
InChIInChI=1S/C10H9ClFN3/c1-6-7(5-13)2-3-8(10(6)12)15-9(14)4-11/h2-3H,4H2,1H3,(H2,14,15)
InChIKeyZSRSNRIYECAVSY-UHFFFAOYSA-N
MW225.65 g/mol
LogP2.23
Rot. Bonds2

About 2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide

2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide (PubChem CID 169365904) has the molecular formula C10H9ClFN3 and a molecular weight of 225.65 g/mol. Its IUPAC name is 2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide
PubChem CID169365904
Molecular FormulaC10H9ClFN3
Molecular Weight225.65 g/mol
Exact Mass225.05
IUPAC Name2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide
SMILESCc1c(C#N)ccc(/N=C(/N)CCl)c1F
InChIInChI=1S/C10H9ClFN3/c1-6-7(5-13)2-3-8(10(6)12)15-9(14)4-11/h2-3H,4H2,1H3,(H2,14,15)
InChIKeyZSRSNRIYECAVSY-UHFFFAOYSA-N
XLogP2.23
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 52.23
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-2-fluoro-3-methylphenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide (CID 169365904) is 2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide is Cc1c(C#N)ccc(/N=C(/N)CCl)c1F.
What is the InChIKey of 2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide?
The InChIKey is ZSRSNRIYECAVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3/c1-6-7(5-13)2-3-8(10(6)12)15-9(14)4-11/h2-3H,4H2,1H3,(H2,14,15).
What are the key properties of 2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide?
2-chloro-N'-(4-cyano-2-fluoro-3-methylphenyl)ethanimidamide has a molecular weight of 225.65 g/mol, XLogP of 2.23, 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-2-fluoro-3-methylphenyl)ethanimidamide is sourced from PubChem (CID 169365904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).