2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine

C16H20F3N3O — CID 111819324

IUPAC2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
SMILESN/C(=N\CC1CCC1)NC1CC1c1ccccc1OC(F)(F)F
InChIInChI=1S/C16H20F3N3O/c17-16(18,19)23-14-7-2-1-6-11(14)12-8-13(12)22-15(20)21-9-10-4-3-5-10/h1-2,6-7,10,12-13H,3-5,8-9H2,(H3,20,21,22)
InChIKeyQEHCVMHKYOLJFY-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.15
Rot. Bonds5

About 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine

2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine (PubChem CID 111819324) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
PubChem CID111819324
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
SMILESN/C(=N\CC1CCC1)NC1CC1c1ccccc1OC(F)(F)F
InChIInChI=1S/C16H20F3N3O/c17-16(18,19)23-14-7-2-1-6-11(14)12-8-13(12)22-15(20)21-9-10-4-3-5-10/h1-2,6-7,10,12-13H,3-5,8-9H2,(H3,20,21,22)
InChIKeyQEHCVMHKYOLJFY-UHFFFAOYSA-N
XLogP3.15
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.15
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'}

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Related Compounds

2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111819277
1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111464806
2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111772028
1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111464814
2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805667
2-(cyclobutylmethyl)-1-[(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropyl]guanidine
CID 120663100
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773294
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773314
[2-[2-(trifluoromethoxy)phenyl]cycloheptyl]methanamine
CID 81009543
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111773487
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111775585
2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111774301

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
The IUPAC name of 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine (CID 111819324) is 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine is N/C(=N\CC1CCC1)NC1CC1c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
The InChIKey is QEHCVMHKYOLJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c17-16(18,19)23-14-7-2-1-6-11(14)12-8-13(12)22-15(20)21-9-10-4-3-5-10/h1-2,6-7,10,12-13H,3-5,8-9H2,(H3,20,21,22).
What are the key properties of 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine has a molecular weight of 327.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine is sourced from PubChem (CID 111819324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).