1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine

C10H12ClFN4 — CID 116511301

IUPAC1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine
SMILESNN/C(=N\C1CC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H12ClFN4/c11-8-5-7(3-4-9(8)12)15-10(16-13)14-6-1-2-6/h3-6H,1-2,13H2,(H2,14,15,16)
InChIKeyJRCKUNHXJFWOFY-UHFFFAOYSA-N
MW242.69 g/mol
LogP1.87
Rot. Bonds2

About 1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine

1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine (PubChem CID 116511301) has the molecular formula C10H12ClFN4 and a molecular weight of 242.69 g/mol. Its IUPAC name is 1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine.

Molecular Properties

Compound Name1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine
PubChem CID116511301
Molecular FormulaC10H12ClFN4
Molecular Weight242.69 g/mol
Exact Mass242.07
IUPAC Name1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine
SMILESNN/C(=N\C1CC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H12ClFN4/c11-8-5-7(3-4-9(8)12)15-10(16-13)14-6-1-2-6/h3-6H,1-2,13H2,(H2,14,15,16)
InChIKeyJRCKUNHXJFWOFY-UHFFFAOYSA-N
XLogP1.87
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-cyclohexyl-3-(4-fluoro-3-methylphenyl)guanidine
CID 116511110
1-amino-3-(2-chloro-6-fluorophenyl)-2-cyclopropylguanidine
CID 116516518
1-amino-2-cyclohexyl-3-(4-fluoro-3-methoxyphenyl)guanidine
CID 114841236
2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine
CID 142736013
1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116511292
1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine
CID 104887975
1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine
CID 116515381
1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine
CID 116701068
1-amino-2-cyclopropyl-3-(4-pyrrolidin-1-ylphenyl)guanidine
CID 116514981
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine
CID 116514298
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine?
The IUPAC name of 1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine (CID 116511301) is 1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine.
What is the SMILES notation for 1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine?
The canonical SMILES for 1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine is NN/C(=N\C1CC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine?
The InChIKey is JRCKUNHXJFWOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN4/c11-8-5-7(3-4-9(8)12)15-10(16-13)14-6-1-2-6/h3-6H,1-2,13H2,(H2,14,15,16).
What are the key properties of 1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine?
1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine has a molecular weight of 242.69 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine is sourced from PubChem (CID 116511301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).