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

C16H18F3N5O — CID 111055971

IUPAC2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCN(C)c1ncccc1C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3N5O/c1-24(2)14-11(4-3-9-21-14)10-22-15(20)23-12-5-7-13(8-6-12)25-16(17,18)19/h3-9H,10H2,1-2H3,(H3,20,22,23)
InChIKeyYFSFKMHHBRYJMV-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.97
Rot. Bonds5

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

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111055971) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111055971
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCN(C)c1ncccc1C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3N5O/c1-24(2)14-11(4-3-9-21-14)10-22-15(20)23-12-5-7-13(8-6-12)25-16(17,18)19/h3-9H,10H2,1-2H3,(H3,20,22,23)
InChIKeyYFSFKMHHBRYJMV-UHFFFAOYSA-N
XLogP2.97
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111055962
1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine
CID 111055937
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111036298
2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111074405
1-(2,5-diethoxyphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111055998
1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111087397
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111064461
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111812917
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036667

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111055971) is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CN(C)c1ncccc1C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is YFSFKMHHBRYJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-24(2)14-11(4-3-9-21-14)10-22-15(20)23-12-5-7-13(8-6-12)25-16(17,18)19/h3-9H,10H2,1-2H3,(H3,20,22,23).
What are the key properties of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 353.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111055971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).