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

C16H16F3N3O — CID 111046277

IUPAC2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCc1cccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H16F3N3O/c1-11-3-2-4-12(9-11)10-21-15(20)22-13-5-7-14(8-6-13)23-16(17,18)19/h2-9H,10H2,1H3,(H3,20,21,22)
InChIKeyMHTUIJZYHOAFNI-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.82
Rot. Bonds4

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

2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111046277) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111046277
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCc1cccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H16F3N3O/c1-11-3-2-4-12(9-11)10-21-15(20)22-13-5-7-14(8-6-13)23-16(17,18)19/h2-9H,10H2,1H3,(H3,20,21,22)
InChIKeyMHTUIJZYHOAFNI-UHFFFAOYSA-N
XLogP3.82
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.82
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

1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111064461
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
2-[(4-methoxy-3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111095732
2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111079128
2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111052924
2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086703
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817069
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111087397
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076648
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
2-[2-(3-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046942

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111046277) is 2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is Cc1cccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is MHTUIJZYHOAFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-11-3-2-4-12(9-11)10-21-15(20)22-13-5-7-14(8-6-13)23-16(17,18)19/h2-9H,10H2,1H3,(H3,20,21,22).
What are the key properties of 2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 323.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111046277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).