2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine

C12H12F5N3O — CID 120514472

IUPAC2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\C1CC(F)(F)C1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F5N3O/c13-11(14)5-8(6-11)20-10(18)19-7-1-3-9(4-2-7)21-12(15,16)17/h1-4,8H,5-6H2,(H3,18,19,20)
InChIKeyRNUKMSHDUULUGI-UHFFFAOYSA-N
MW309.24 g/mol
LogP3.11
Rot. Bonds3

About 2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine

2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 120514472) has the molecular formula C12H12F5N3O and a molecular weight of 309.24 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID120514472
Molecular FormulaC12H12F5N3O
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Name2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\C1CC(F)(F)C1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F5N3O/c13-11(14)5-8(6-11)20-10(18)19-7-1-3-9(4-2-7)21-12(15,16)17/h1-4,8H,5-6H2,(H3,18,19,20)
InChIKeyRNUKMSHDUULUGI-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-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 120514521
2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514302
2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 120514508
2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120665920
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120666068
2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111823010
(1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine
CID 118045517
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111031568
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 120514472) is 2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\C1CC(F)(F)C1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is RNUKMSHDUULUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5N3O/c13-11(14)5-8(6-11)20-10(18)19-7-1-3-9(4-2-7)21-12(15,16)17/h1-4,8H,5-6H2,(H3,18,19,20).
What are the key properties of 2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-(3,3-difluorocyclobutyl)-1-[4-(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-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 120514472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).