2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine

C15H21ClFN3 — CID 111569227

IUPAC2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/CC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C15H21ClFN3/c1-10(2)8-19-14(18)20-9-15(3,4)12-6-5-11(17)7-13(12)16/h5-7H,1,8-9H2,2-4H3,(H3,18,19,20)
InChIKeyNPEJWEPNBKQABH-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.24
Rot. Bonds5

About 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine

2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 111569227) has the molecular formula C15H21ClFN3 and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine
PubChem CID111569227
Molecular FormulaC15H21ClFN3
Molecular Weight297.81 g/mol
Exact Mass297.14
IUPAC Name2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/CC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C15H21ClFN3/c1-10(2)8-19-14(18)20-9-15(3,4)12-6-5-11(17)7-13(12)16/h5-7H,1,8-9H2,2-4H3,(H3,18,19,20)
InChIKeyNPEJWEPNBKQABH-UHFFFAOYSA-N
XLogP3.24
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111100275
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine
CID 111088048
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111045724
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111045723
N-[2-[[N'-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111569215
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
1-(2-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea
CID 8669073
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111824690
2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111569209
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111639172
2-(4-aminophenyl)-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]acetamide;hydrochloride
CID 119786039
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111672065

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine (CID 111569227) is 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/CC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is NPEJWEPNBKQABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3/c1-10(2)8-19-14(18)20-9-15(3,4)12-6-5-11(17)7-13(12)16/h5-7H,1,8-9H2,2-4H3,(H3,18,19,20).
What are the key properties of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine?
2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 297.81 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111569227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).