2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C16H12F4N4O — CID 111821545

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN#Cc1ccc(F)c(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H12F4N4O/c17-14-6-1-10(8-21)7-11(14)9-23-15(22)24-12-2-4-13(5-3-12)25-16(18,19)20/h1-7H,9H2,(H3,22,23,24)
InChIKeyGQTVXYBERLJZNA-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.52
Rot. Bonds4

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111821545) has the molecular formula C16H12F4N4O and a molecular weight of 352.29 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111821545
Molecular FormulaC16H12F4N4O
Molecular Weight352.29 g/mol
Exact Mass352.09
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN#Cc1ccc(F)c(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H12F4N4O/c17-14-6-1-10(8-21)7-11(14)9-23-15(22)24-12-2-4-13(5-3-12)25-16(18,19)20/h1-7H,9H2,(H3,22,23,24)
InChIKeyGQTVXYBERLJZNA-UHFFFAOYSA-N
XLogP3.52
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.52
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-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111821501
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817069
2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086703
2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821560
2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111031568
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-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111803287
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111803255
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111821545) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N#Cc1ccc(F)c(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is GQTVXYBERLJZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O/c17-14-6-1-10(8-21)7-11(14)9-23-15(22)24-12-2-4-13(5-3-12)25-16(18,19)20/h1-7H,9H2,(H3,22,23,24).
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 352.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111821545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).