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

C9H7F3N4O — CID 134398637

IUPAC1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN#CN/C(N)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H7F3N4O/c10-9(11,12)17-7-3-1-6(2-4-7)16-8(14)15-5-13/h1-4H,(H3,14,15,16)
InChIKeyYMRUKVOMICGTDP-UHFFFAOYSA-N
MW244.18 g/mol
LogP1.60
Rot. Bonds2

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

1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 134398637) has the molecular formula C9H7F3N4O and a molecular weight of 244.18 g/mol. Its IUPAC name is 1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID134398637
Molecular FormulaC9H7F3N4O
Molecular Weight244.18 g/mol
Exact Mass244.06
IUPAC Name1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN#CN/C(N)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H7F3N4O/c10-9(11,12)17-7-3-1-6(2-4-7)16-8(14)15-5-13/h1-4H,(H3,14,15,16)
InChIKeyYMRUKVOMICGTDP-UHFFFAOYSA-N
XLogP1.60
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate
CID 142011406
4-[(E)-C-[4-(trifluoromethoxy)phenyl]carbonohydrazonoyl]benzonitrile
CID 118578762
N-[4-(trifluoromethoxy)phenyl]methanimine
CID 118183095
methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate
CID 169363360
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78092899
2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120727879
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171158004
methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169360499
1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea
CID 54227532
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720633
methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 169361604

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine (CID 134398637) is 1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine is N#CN/C(N)=N/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is YMRUKVOMICGTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O/c10-9(11,12)17-7-3-1-6(2-4-7)16-8(14)15-5-13/h1-4H,(H3,14,15,16).
What are the key properties of 1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine?
1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 244.18 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 134398637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).