N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide

C13H17FN2 — CID 123338069

IUPACN-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide
SMILESC/C=C(\C)N/C(=N\C)c1ccc(F)c(C)c1
InChIInChI=1S/C13H17FN2/c1-5-10(3)16-13(15-4)11-6-7-12(14)9(2)8-11/h5-8H,1-4H3,(H,15,16)/b10-5+
InChIKeyXEXJGTDEAGPRPJ-BJMVGYQFSA-N
MW220.29 g/mol
LogP3.02
Rot. Bonds2

About N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide

N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide (PubChem CID 123338069) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide
PubChem CID123338069
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC NameN-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide
SMILESC/C=C(\C)N/C(=N\C)c1ccc(F)c(C)c1
InChIInChI=1S/C13H17FN2/c1-5-10(3)16-13(15-4)11-6-7-12(14)9(2)8-11/h5-8H,1-4H3,(H,15,16)/b10-5+
InChIKeyXEXJGTDEAGPRPJ-BJMVGYQFSA-N
XLogP3.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.02
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 N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide?
The IUPAC name of N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide (CID 123338069) is N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide.
What is the SMILES notation for N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide?
The canonical SMILES for N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide is C/C=C(\C)N/C(=N\C)c1ccc(F)c(C)c1.
What is the InChIKey of N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide?
The InChIKey is XEXJGTDEAGPRPJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H17FN2/c1-5-10(3)16-13(15-4)11-6-7-12(14)9(2)8-11/h5-8H,1-4H3,(H,15,16)/b10-5+.
What are the key properties of N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide?
N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide has a molecular weight of 220.29 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-en-2-yl]-4-fluoro-N',3-dimethylbenzenecarboximidamide is sourced from PubChem (CID 123338069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).