2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine

C9H8F3N5O2 — CID 87880613

IUPAC2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8F3N5O2/c10-9(11,12)6-2-1-5(3-7(6)17(18)19)4-15-16-8(13)14/h1-4H,(H4,13,14,16)/b15-4+
InChIKeyQNYAOPAPDBMWCG-SYZQJQIISA-N
MW275.19 g/mol
LogP1.22
Rot. Bonds3

About 2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine

2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine (PubChem CID 87880613) has the molecular formula C9H8F3N5O2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine
PubChem CID87880613
Molecular FormulaC9H8F3N5O2
Molecular Weight275.19 g/mol
Exact Mass275.06
IUPAC Name2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8F3N5O2/c10-9(11,12)6-2-1-5(3-7(6)17(18)19)4-15-16-8(13)14/h1-4H,(H4,13,14,16)/b15-4+
InChIKeyQNYAOPAPDBMWCG-SYZQJQIISA-N
XLogP1.22
TPSA119.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 51.22
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine
CID 168591258
acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine
CID 87175667
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
2-[(E)-[4-methoxy-3-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 87880684
2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine
CID 168591638
2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine
CID 168592594
2-[(E)-(4-fluoro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 10158636
2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine
CID 98005258
4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline
CID 139175508
1,2-bis[(4-hydroxy-3-nitrophenyl)methylideneamino]guanidine
CID 137255813
2-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride
CID 86278990

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine (CID 87880613) is 2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine is NC(N)=N/N=C/c1ccc(C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine?
The InChIKey is QNYAOPAPDBMWCG-SYZQJQIISA-N. The full InChI is InChI=1S/C9H8F3N5O2/c10-9(11,12)6-2-1-5(3-7(6)17(18)19)4-15-16-8(13)14/h1-4H,(H4,13,14,16)/b15-4+.
What are the key properties of 2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine?
2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine has a molecular weight of 275.19 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 87880613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).