2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C16H17F3N4O — CID 111802504

IUPAC2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCc1ccc(CC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C16H17F3N4O/c1-11-2-3-12(10-22-11)8-9-21-15(20)23-13-4-6-14(7-5-13)24-16(17,18)19/h2-7,10H,8-9H2,1H3,(H3,20,21,23)
InChIKeyQINQMNBPCBXFHH-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.26
Rot. Bonds5

About 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111802504) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111802504
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCc1ccc(CC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C16H17F3N4O/c1-11-2-3-12(10-22-11)8-9-21-15(20)23-13-4-6-14(7-5-13)24-16(17,18)19/h2-7,10H,8-9H2,1H3,(H3,20,21,23)
InChIKeyQINQMNBPCBXFHH-UHFFFAOYSA-N
XLogP3.26
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.26
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-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802498
2-[2-(3-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046942
2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111039661
1-(3-ethylphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111802467
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111075259
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111802501

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111802504) is 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is Cc1ccc(CC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is QINQMNBPCBXFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-11-2-3-12(10-22-11)8-9-21-15(20)23-13-4-6-14(7-5-13)24-16(17,18)19/h2-7,10H,8-9H2,1H3,(H3,20,21,23).
What are the key properties of 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 338.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111802504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).