[3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium

C11H13ClFN2+ — CID 163561087

IUPAC[3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium
SMILES[H]/N=C(\C(Cl)=C(C)[NH2+]C)c1ccccc1F
InChIInChI=1S/C11H12ClFN2/c1-7(15-2)10(12)11(14)8-5-3-4-6-9(8)13/h3-6,14-15H,1-2H3/p+1/b10-7?,14-11-
InChIKeyFRGTVWMMPFRNEL-RNJDHNDVSA-O
MW227.69 g/mol
LogP1.86
Rot. Bonds3

About [3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium

[3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium (PubChem CID 163561087) has the molecular formula C11H13ClFN2+ and a molecular weight of 227.69 g/mol. Its IUPAC name is [3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium.

Molecular Properties

Compound Name[3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium
PubChem CID163561087
Molecular FormulaC11H13ClFN2+
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name[3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium
SMILES[H]/N=C(\C(Cl)=C(C)[NH2+]C)c1ccccc1F
InChIInChI=1S/C11H12ClFN2/c1-7(15-2)10(12)11(14)8-5-3-4-6-9(8)13/h3-6,14-15H,1-2H3/p+1/b10-7?,14-11-
InChIKeyFRGTVWMMPFRNEL-RNJDHNDVSA-O
XLogP1.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium?
The IUPAC name of [3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium (CID 163561087) is [3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium.
What is the SMILES notation for [3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium?
The canonical SMILES for [3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium is [H]/N=C(\C(Cl)=C(C)[NH2+]C)c1ccccc1F.
What is the InChIKey of [3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium?
The InChIKey is FRGTVWMMPFRNEL-RNJDHNDVSA-O. The full InChI is InChI=1S/C11H12ClFN2/c1-7(15-2)10(12)11(14)8-5-3-4-6-9(8)13/h3-6,14-15H,1-2H3/p+1/b10-7?,14-11-.
What are the key properties of [3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium?
[3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium has a molecular weight of 227.69 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium is sourced from PubChem (CID 163561087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).