1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine

C13H20FN3 — CID 62364401

IUPAC1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCc1cccc(F)c1
InChIInChI=1S/C13H20FN3/c1-13(2,3)17-12(15)16-8-7-10-5-4-6-11(14)9-10/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17)
InChIKeyJSWQYIYPDAOWQZ-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.07
Rot. Bonds3

About 1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine

1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine (PubChem CID 62364401) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine
PubChem CID62364401
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCc1cccc(F)c1
InChIInChI=1S/C13H20FN3/c1-13(2,3)17-12(15)16-8-7-10-5-4-6-11(14)9-10/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17)
InChIKeyJSWQYIYPDAOWQZ-UHFFFAOYSA-N
XLogP2.07
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-ethylphenyl)-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 111035398
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide
CID 111045125
N'-[2-(3-fluorophenyl)ethyl]butanimidamide
CID 63175789
2-[[amino-(tert-butylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111089389
2-[3-(3-fluorophenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111807126
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-tert-butyl-2-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752181
1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 111044364
N-tert-butyl-4-(3-fluorophenyl)-2-methylbutan-1-amine
CID 64663958
2-[2-(3,5-difluorophenyl)ethyl]-1-(4-ethylphenyl)guanidine
CID 111090301

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine (CID 62364401) is 1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine is CC(C)(C)N/C(N)=N/CCc1cccc(F)c1.
What is the InChIKey of 1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine?
The InChIKey is JSWQYIYPDAOWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-13(2,3)17-12(15)16-8-7-10-5-4-6-11(14)9-10/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17).
What are the key properties of 1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine?
1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine has a molecular weight of 237.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 62364401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).