1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine

C9H9F3N6O3 — CID 168606009

IUPAC1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(OC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9F3N6O3/c10-9(11,12)21-6-2-1-4(3-5(6)18(19)20)16-8(15)17-7(13)14/h1-3H,(H6,13,14,15,16,17)
InChIKeySTVJMZDTNFIOBM-UHFFFAOYSA-N
MW306.20 g/mol
LogP0.71
Rot. Bonds3

About 1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine

1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 168606009) has the molecular formula C9H9F3N6O3 and a molecular weight of 306.20 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine
PubChem CID168606009
Molecular FormulaC9H9F3N6O3
Molecular Weight306.20 g/mol
Exact Mass306.07
IUPAC Name1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(OC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9F3N6O3/c10-9(11,12)21-6-2-1-4(3-5(6)18(19)20)16-8(15)17-7(13)14/h1-3H,(H6,13,14,15,16,17)
InChIKeySTVJMZDTNFIOBM-UHFFFAOYSA-N
XLogP0.71
TPSA155.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 50.71
H-Bond Donors ≤ 53
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

4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
CID 169355921
1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
CID 168603187
3-nitro-4-(trifluoromethoxy)benzenethiol
CID 171028791
[3-nitro-4-(trifluoromethoxy)phenyl]thiourea
CID 169360068
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene
CID 19852464
N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide
CID 86343735
4-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine
CID 46317127
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
1-(diaminomethylidene)-2-(5-methoxy-2-methyl-4-nitrophenyl)guanidine
CID 168602780
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 78093074

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine (CID 168606009) is 1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine is NC(N)=N/C(N)=N/c1ccc(OC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is STVJMZDTNFIOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6O3/c10-9(11,12)21-6-2-1-4(3-5(6)18(19)20)16-8(15)17-7(13)14/h1-3H,(H6,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine?
1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 306.20 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 168606009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).