2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine

C12H12F5N3O — CID 120514508

IUPAC2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\C1CC(F)(F)C1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H12F5N3O/c13-11(14)5-7(6-11)19-10(18)20-8-3-1-2-4-9(8)21-12(15,16)17/h1-4,7H,5-6H2,(H3,18,19,20)
InChIKeyDYUXYOSZOCIFAL-UHFFFAOYSA-N
MW309.24 g/mol
LogP3.11
Rot. Bonds3

About 2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine

2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine (PubChem CID 120514508) has the molecular formula C12H12F5N3O and a molecular weight of 309.24 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
PubChem CID120514508
Molecular FormulaC12H12F5N3O
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Name2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\C1CC(F)(F)C1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H12F5N3O/c13-11(14)5-7(6-11)19-10(18)20-8-3-1-2-4-9(8)21-12(15,16)17/h1-4,7H,5-6H2,(H3,18,19,20)
InChIKeyDYUXYOSZOCIFAL-UHFFFAOYSA-N
XLogP3.11
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 53.11
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-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514472
2-(2,3-dihydro-1-benzofuran-3-yl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110050328
2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 109378062
2-(3,3-difluorocyclobutyl)-1-pyridin-2-ylguanidine;hydroiodide
CID 120514493
2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 119955491
N-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 18072532
2-[(2,5-dimethyloxolan-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 122099258
2-cyclopropyl-1-[2-(trifluoromethyl)phenyl]guanidine
CID 62381437
2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110029210
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955508
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955496
N-iodo-2-(trifluoromethoxy)aniline
CID 145093219

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine (CID 120514508) is 2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine is N/C(=N\C1CC(F)(F)C1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is DYUXYOSZOCIFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5N3O/c13-11(14)5-7(6-11)19-10(18)20-8-3-1-2-4-9(8)21-12(15,16)17/h1-4,7H,5-6H2,(H3,18,19,20).
What are the key properties of 2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine?
2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 309.24 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 120514508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).