N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide

C11H13ClFN3 — CID 170154167

IUPACN'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide
SMILESN/C=N/C=C/C(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H13ClFN3/c12-10-3-9(4-11(13)5-10)8(6-14)1-2-16-7-15/h1-5,7-8H,6,14H2,(H2,15,16)/b2-1+
InChIKeyRYPBIMYGPVGBFI-OWOJBTEDSA-N
MW241.70 g/mol
LogP2.02
Rot. Bonds4

About N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide

N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide (PubChem CID 170154167) has the molecular formula C11H13ClFN3 and a molecular weight of 241.70 g/mol. Its IUPAC name is N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide.

Molecular Properties

Compound NameN'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide
PubChem CID170154167
Molecular FormulaC11H13ClFN3
Molecular Weight241.70 g/mol
Exact Mass241.08
IUPAC NameN'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide
SMILESN/C=N/C=C/C(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H13ClFN3/c12-10-3-9(4-11(13)5-10)8(6-14)1-2-16-7-15/h1-5,7-8H,6,14H2,(H2,15,16)/b2-1+
InChIKeyRYPBIMYGPVGBFI-OWOJBTEDSA-N
XLogP2.02
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-chlorophenyl)ethyl]guanidine
CID 44287807
3-chloro-N'-ethenyl-4-fluorobenzenecarboximidamide
CID 59058978
2-(3-Chloro-2-fluorophenyl)-2-phenylethanamine
CID 68832482
5-(3-chlorophenyl)-5-fluoro-2H-pyrimidine-2,4-diamine
CID 69035983
4-(3-Chloro-4-fluorophenyl)-6-chloropyrimidin-4-ylamine
CID 86638089
2-[2-(3-Chloro-4-fluorophenyl)ethyl]-1-(diaminomethylidene)guanidine
CID 118466356
2-[2-(4-Chloro-3-fluorophenyl)ethyl]-1-(diaminomethylidene)guanidine
CID 118466404
3-(5-chloro-2-fluorophenyl)-2,3-dihydro-1H-pyrrole
CID 141082922
3-(3-chloro-2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-amine
CID 141332864
(3S)-3-(3-chloro-5-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-amine
CID 141332878
3-(5-chloro-2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-amine
CID 141332885
(3S)-3-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-amine
CID 141332899

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide?
The IUPAC name of N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide (CID 170154167) is N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide.
What is the SMILES notation for N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide?
The canonical SMILES for N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide is N/C=N/C=C/C(CN)c1cc(F)cc(Cl)c1.
What is the InChIKey of N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide?
The InChIKey is RYPBIMYGPVGBFI-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H13ClFN3/c12-10-3-9(4-11(13)5-10)8(6-14)1-2-16-7-15/h1-5,7-8H,6,14H2,(H2,15,16)/b2-1+.
What are the key properties of N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide?
N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide has a molecular weight of 241.70 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide is sourced from PubChem (CID 170154167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).