2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine

C12H9F4N5 — CID 71548706

IUPAC2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1nccc(F)n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F4N5/c13-9-5-6-18-11(20-9)21-10(17)19-8-4-2-1-3-7(8)12(14,15)16/h1-6H,(H3,17,18,19,20,21)
InChIKeyVQDZFUPPAVAWQJ-UHFFFAOYSA-N
MW299.23 g/mol
LogP2.69
Rot. Bonds2

About 2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine

2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine (PubChem CID 71548706) has the molecular formula C12H9F4N5 and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
PubChem CID71548706
Molecular FormulaC12H9F4N5
Molecular Weight299.23 g/mol
Exact Mass299.08
IUPAC Name2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1nccc(F)n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F4N5/c13-9-5-6-18-11(20-9)21-10(17)19-8-4-2-1-3-7(8)12(14,15)16/h1-6H,(H3,17,18,19,20,21)
InChIKeyVQDZFUPPAVAWQJ-UHFFFAOYSA-N
XLogP2.69
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.69
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

2-(5-methylpyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
CID 78108578
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
CID 71550817
2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
CID 140650247
2-(4-methyl-6-propylpyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
CID 78108509
2-cyclopropyl-1-[2-(trifluoromethyl)phenyl]guanidine
CID 62381437
2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
CID 135645386
3-amino-3-hydroxyimino-N-[2-(trifluoromethyl)phenyl]propanamide
CID 57365498
1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine
CID 57000219
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756505
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine (CID 71548706) is 2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine is N/C(=N\c1nccc(F)n1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine?
The InChIKey is VQDZFUPPAVAWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N5/c13-9-5-6-18-11(20-9)21-10(17)19-8-4-2-1-3-7(8)12(14,15)16/h1-6H,(H3,17,18,19,20,21).
What are the key properties of 2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine?
2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine has a molecular weight of 299.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoropyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 71548706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).