2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride

C13H13Cl2F3N4 — CID 70205107

IUPAC2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1cccc(-c2ncccc2C(F)(F)F)c1
InChIInChI=1S/C13H11F3N4.2ClH/c14-13(15,16)10-5-2-6-19-11(10)8-3-1-4-9(7-8)20-12(17)18;;/h1-7H,(H4,17,18,20);2*1H
InChIKeyFPISMCYZCQWVJY-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.52
Rot. Bonds2

About 2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride

2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride (PubChem CID 70205107) has the molecular formula C13H13Cl2F3N4 and a molecular weight of 353.18 g/mol. Its IUPAC name is 2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride
PubChem CID70205107
Molecular FormulaC13H13Cl2F3N4
Molecular Weight353.18 g/mol
Exact Mass352.05
IUPAC Name2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1cccc(-c2ncccc2C(F)(F)F)c1
InChIInChI=1S/C13H11F3N4.2ClH/c14-13(15,16)10-5-2-6-19-11(10)8-3-1-4-9(7-8)20-12(17)18;;/h1-7H,(H4,17,18,20);2*1H
InChIKeyFPISMCYZCQWVJY-UHFFFAOYSA-N
XLogP3.52
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.52
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-methyl-2-pyridinyl)phenyl]guanidine;dihydrochloride
CID 18667643
2-(4-bromophenyl)-3-(trifluoromethyl)pyridine
CID 22030268
2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 22030050
dihydroxy(oxo)azanium;2-[3-(trifluoromethyl)phenyl]guanidine
CID 6333667
3-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazole
CID 91550273
2-[3-(trifluoromethyl)phenyl]pyridin-3-ol
CID 53218025
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate
CID 70205952
tert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 70204691
2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine
CID 57120718
4-amino-2-[3-(trifluoromethyl)-2-pyridinyl]phenol
CID 154216867
1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine
CID 90790348
4-[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]phenol
CID 174467134

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride?
The IUPAC name of 2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride (CID 70205107) is 2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride is Cl.Cl.NC(N)=Nc1cccc(-c2ncccc2C(F)(F)F)c1.
What is the InChIKey of 2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride?
The InChIKey is FPISMCYZCQWVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4.2ClH/c14-13(15,16)10-5-2-6-19-11(10)8-3-1-4-9(7-8)20-12(17)18;;/h1-7H,(H4,17,18,20);2*1H.
What are the key properties of 2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride?
2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride has a molecular weight of 353.18 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(trifluoromethyl)-2-pyridinyl]phenyl]guanidine;dihydrochloride is sourced from PubChem (CID 70205107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).