3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide

C9H8ClFN2 — CID 59058978

IUPAC3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide
SMILESC=C/N=C(\N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFN2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h2-5H,1H2,(H2,12,13)
InChIKeyDEVGWMRWNXTHTA-UHFFFAOYSA-N
MW198.63 g/mol
LogP2.33
Rot. Bonds2

About 3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide

3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide (PubChem CID 59058978) has the molecular formula C9H8ClFN2 and a molecular weight of 198.63 g/mol. Its IUPAC name is 3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide
PubChem CID59058978
Molecular FormulaC9H8ClFN2
Molecular Weight198.63 g/mol
Exact Mass198.04
IUPAC Name3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide
SMILESC=C/N=C(\N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFN2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h2-5H,1H2,(H2,12,13)
InChIKeyDEVGWMRWNXTHTA-UHFFFAOYSA-N
XLogP2.33
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.63
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide?
The IUPAC name of 3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide (CID 59058978) is 3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide is C=C/N=C(\N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide?
The InChIKey is DEVGWMRWNXTHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h2-5H,1H2,(H2,12,13).
What are the key properties of 3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide?
3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide has a molecular weight of 198.63 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide is sourced from PubChem (CID 59058978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).