1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine

C16H19F4N3 — CID 122095523

IUPAC1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
SMILESN/C(=N\CC1(c2cc(F)cc(C(F)(F)F)c2)CC1)NC1CCC1
InChIInChI=1S/C16H19F4N3/c17-12-7-10(6-11(8-12)16(18,19)20)15(4-5-15)9-22-14(21)23-13-2-1-3-13/h6-8,13H,1-5,9H2,(H3,21,22,23)
InChIKeyGFPHREQYJAWRME-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.33
Rot. Bonds4

About 1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine

1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine (PubChem CID 122095523) has the molecular formula C16H19F4N3 and a molecular weight of 329.34 g/mol. Its IUPAC name is 1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
PubChem CID122095523
Molecular FormulaC16H19F4N3
Molecular Weight329.34 g/mol
Exact Mass329.15
IUPAC Name1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
SMILESN/C(=N\CC1(c2cc(F)cc(C(F)(F)F)c2)CC1)NC1CCC1
InChIInChI=1S/C16H19F4N3/c17-12-7-10(6-11(8-12)16(18,19)20)15(4-5-15)9-22-14(21)23-13-2-1-3-13/h6-8,13H,1-5,9H2,(H3,21,22,23)
InChIKeyGFPHREQYJAWRME-UHFFFAOYSA-N
XLogP3.33
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.33
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-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine
CID 122082045
1-cyclohexyl-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111038799
[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 75509980
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-cyclopentylguanidine;hydroiodide
CID 119148136
1-cyclohexyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111816619
(3R)-N-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]oxolane-3-carboxamide
CID 99826674
1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 120602794
1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 119148354
1-cyclohexyl-2-[2-(3,5-difluorophenyl)ethyl]guanidine
CID 62615976
1-(cyclobutylmethyl)-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
CID 111091583
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide
CID 111097254
1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 122082212

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
The IUPAC name of 1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine (CID 122095523) is 1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine.
What is the SMILES notation for 1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
The canonical SMILES for 1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine is N/C(=N\CC1(c2cc(F)cc(C(F)(F)F)c2)CC1)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
The InChIKey is GFPHREQYJAWRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N3/c17-12-7-10(6-11(8-12)16(18,19)20)15(4-5-15)9-22-14(21)23-13-2-1-3-13/h6-8,13H,1-5,9H2,(H3,21,22,23).
What are the key properties of 1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine has a molecular weight of 329.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine is sourced from PubChem (CID 122095523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).