1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine

C16H18F3N5 — CID 122099159

IUPAC1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
SMILESCC(C)c1cccc(N/C(N)=N/Cc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C16H18F3N5/c1-10(2)11-4-3-5-12(8-11)23-15(20)22-9-14-21-7-6-13(24-14)16(17,18)19/h3-8,10H,9H2,1-2H3,(H3,20,22,23)
InChIKeyNNNRJRXKTKOKCQ-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.55
Rot. Bonds4

About 1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine

1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine (PubChem CID 122099159) has the molecular formula C16H18F3N5 and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
PubChem CID122099159
Molecular FormulaC16H18F3N5
Molecular Weight337.35 g/mol
Exact Mass337.15
IUPAC Name1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
SMILESCC(C)c1cccc(N/C(N)=N/Cc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C16H18F3N5/c1-10(2)11-4-3-5-12(8-11)23-15(20)22-9-14-21-7-6-13(24-14)16(17,18)19/h3-8,10H,9H2,1-2H3,(H3,20,22,23)
InChIKeyNNNRJRXKTKOKCQ-UHFFFAOYSA-N
XLogP3.55
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.55
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-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800872
1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
CID 122099170
1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050401
1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089630
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111817470
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111078311
1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111073182
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085182
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111088492
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
The IUPAC name of 1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine (CID 122099159) is 1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
The canonical SMILES for 1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine is CC(C)c1cccc(N/C(N)=N/Cc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
The InChIKey is NNNRJRXKTKOKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5/c1-10(2)11-4-3-5-12(8-11)23-15(20)22-9-14-21-7-6-13(24-14)16(17,18)19/h3-8,10H,9H2,1-2H3,(H3,20,22,23).
What are the key properties of 1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine has a molecular weight of 337.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine is sourced from PubChem (CID 122099159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).