1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

C12H17F3N4O — CID 111050358

IUPAC1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCN/C(N)=N/Cc1cccnc1OCC(F)(F)F
InChIInChI=1S/C12H17F3N4O/c1-2-5-18-11(16)19-7-9-4-3-6-17-10(9)20-8-12(13,14)15/h3-4,6H,2,5,7-8H2,1H3,(H3,16,18,19)
InChIKeyCDXMDUBDAAOZSF-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.84
Rot. Bonds6

About 1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111050358) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111050358
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCN/C(N)=N/Cc1cccnc1OCC(F)(F)F
InChIInChI=1S/C12H17F3N4O/c1-2-5-18-11(16)19-7-9-4-3-6-17-10(9)20-8-12(13,14)15/h3-4,6H,2,5,7-8H2,1H3,(H3,16,18,19)
InChIKeyCDXMDUBDAAOZSF-UHFFFAOYSA-N
XLogP1.84
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050372
1-(2-methoxyethyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 110918819
1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050367
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050410
2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-1-propylguanidine
CID 111059523
2-[(2-butoxy-3-pyridinyl)methyl]-1-(2-methoxyethyl)guanidine
CID 110918831
1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050353
1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111083333
1-butyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111050524
1-(3-butoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111239339
1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050401
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634

Frequently Asked Questions

What is the IUPAC name of 1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111050358) is 1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is CCCN/C(N)=N/Cc1cccnc1OCC(F)(F)F.
What is the InChIKey of 1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is CDXMDUBDAAOZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-2-5-18-11(16)19-7-9-4-3-6-17-10(9)20-8-12(13,14)15/h3-4,6H,2,5,7-8H2,1H3,(H3,16,18,19).
What are the key properties of 1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 290.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111050358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).