(1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine

C10H11F3N6O2 — CID 21492902

IUPAC(1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine
SMILESC/N=C(N)/N=C(\N)Nc1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11F3N6O2/c1-16-8(14)18-9(15)17-5-2-3-6(10(11,12)13)7(4-5)19(20)21/h2-4H,1H3,(H5,14,15,16,17,18)
InChIKeyHOOVGZBXJCESOD-UHFFFAOYSA-N
MW304.23 g/mol
LogP1.28
Rot. Bonds2

About (1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine

(1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine (PubChem CID 21492902) has the molecular formula C10H11F3N6O2 and a molecular weight of 304.23 g/mol. Its IUPAC name is (1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine
PubChem CID21492902
Molecular FormulaC10H11F3N6O2
Molecular Weight304.23 g/mol
Exact Mass304.09
IUPAC Name(1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine
SMILESC/N=C(N)/N=C(\N)Nc1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11F3N6O2/c1-16-8(14)18-9(15)17-5-2-3-6(10(11,12)13)7(4-5)19(20)21/h2-4H,1H3,(H5,14,15,16,17,18)
InChIKeyHOOVGZBXJCESOD-UHFFFAOYSA-N
XLogP1.28
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-1-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
CID 62381123
2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 87880613
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 30214792
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 22245107
4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
CID 46311754
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
[3-nitro-4-(trifluoromethoxy)phenyl]thiourea
CID 169360068

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine?
The IUPAC name of (1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine (CID 21492902) is (1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine.
What is the SMILES notation for (1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine?
The canonical SMILES for (1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine is C/N=C(N)/N=C(\N)Nc1ccc(C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of (1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine?
The InChIKey is HOOVGZBXJCESOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6O2/c1-16-8(14)18-9(15)17-5-2-3-6(10(11,12)13)7(4-5)19(20)21/h2-4H,1H3,(H5,14,15,16,17,18).
What are the key properties of (1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine?
(1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine has a molecular weight of 304.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[3-nitro-4-(trifluoromethyl)anilino]methylidene]-2-methylguanidine is sourced from PubChem (CID 21492902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).