2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine

C11H13ClFN3 — CID 62532592

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine
SMILESN/C(=N\Cc1ccc(F)c(Cl)c1)NC1CC1
InChIInChI=1S/C11H13ClFN3/c12-9-5-7(1-4-10(9)13)6-15-11(14)16-8-2-3-8/h1,4-5,8H,2-3,6H2,(H3,14,15,16)
InChIKeyOCHGGXHNGLTKGQ-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.05
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine

2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine (PubChem CID 62532592) has the molecular formula C11H13ClFN3 and a molecular weight of 241.70 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine
PubChem CID62532592
Molecular FormulaC11H13ClFN3
Molecular Weight241.70 g/mol
Exact Mass241.08
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine
SMILESN/C(=N\Cc1ccc(F)c(Cl)c1)NC1CC1
InChIInChI=1S/C11H13ClFN3/c12-9-5-7(1-4-10(9)13)6-15-11(14)16-8-2-3-8/h1,4-5,8H,2-3,6H2,(H3,14,15,16)
InChIKeyOCHGGXHNGLTKGQ-UHFFFAOYSA-N
XLogP2.05
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.05
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'}

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Related Compounds

1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110992777
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111045724
2-[(6-chloro-3-pyridinyl)methyl]-1-cyclopropylguanidine;hydroiodide
CID 110916460
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111045723
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
1-cyclohexyl-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804422
2-[(2-chlorophenyl)methyl]-1-cyclopropylguanidine
CID 62364373
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687
1-cyclopropyl-2-(pyridin-4-ylmethyl)guanidine
CID 62362184
2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine
CID 122081958
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111045726

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine (CID 62532592) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine is N/C(=N\Cc1ccc(F)c(Cl)c1)NC1CC1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine?
The InChIKey is OCHGGXHNGLTKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3/c12-9-5-7(1-4-10(9)13)6-15-11(14)16-8-2-3-8/h1,4-5,8H,2-3,6H2,(H3,14,15,16).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine?
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine has a molecular weight of 241.70 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine is sourced from PubChem (CID 62532592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).