1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine

C18H17ClF3N3O2 — CID 111819302

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
SMILESCOc1ccc(N/C(N)=N/C2CC2c2ccccc2OC(F)(F)F)cc1Cl
InChIInChI=1S/C18H17ClF3N3O2/c1-26-16-7-6-10(8-13(16)19)24-17(23)25-14-9-12(14)11-4-2-3-5-15(11)27-18(20,21)22/h2-8,12,14H,9H2,1H3,(H3,23,24,25)
InChIKeyQFNWHAMJCITMQI-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.53
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine (PubChem CID 111819302) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
PubChem CID111819302
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
SMILESCOc1ccc(N/C(N)=N/C2CC2c2ccccc2OC(F)(F)F)cc1Cl
InChIInChI=1S/C18H17ClF3N3O2/c1-26-16-7-6-10(8-13(16)19)24-17(23)25-14-9-12(14)11-4-2-3-5-15(11)27-18(20,21)22/h2-8,12,14H,9H2,1H3,(H3,23,24,25)
InChIKeyQFNWHAMJCITMQI-UHFFFAOYSA-N
XLogP4.53
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine
CID 122097961
1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111069239
1-(3-chloro-4-methoxyphenyl)-2-[3-(2-fluorophenyl)cyclobutyl]guanidine
CID 120671586
2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine
CID 119148305
1-(1-methoxypropan-2-yl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111819280
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111815333
1-(3,4-dimethoxyphenyl)-2-(2-methylcyclopropyl)guanidine
CID 111069220
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125992
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
trans-(1R,2R)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 138696752

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine (CID 111819302) is 1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine is COc1ccc(N/C(N)=N/C2CC2c2ccccc2OC(F)(F)F)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
The InChIKey is QFNWHAMJCITMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c1-26-16-7-6-10(8-13(16)19)24-17(23)25-14-9-12(14)11-4-2-3-5-15(11)27-18(20,21)22/h2-8,12,14H,9H2,1H3,(H3,23,24,25).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine has a molecular weight of 399.80 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine is sourced from PubChem (CID 111819302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).