N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide

C14H11F3N6O2 — CID 162379009

IUPACN'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
SMILES[H]/N=N/C(=N\N)c1cc([N+](=O)[O-])ccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N6O2/c15-14(16,17)8-1-3-9(4-2-8)20-12-6-5-10(23(24)25)7-11(12)13(21-18)22-19/h1-7,18,20H,19H2/b21-18+,22-13-
InChIKeyBAIMYBALLKUALE-LDOZLZOUSA-N
MW352.28 g/mol
LogP4.01
Rot. Bonds4

About N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide

N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide (PubChem CID 162379009) has the molecular formula C14H11F3N6O2 and a molecular weight of 352.28 g/mol. Its IUPAC name is N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
PubChem CID162379009
Molecular FormulaC14H11F3N6O2
Molecular Weight352.28 g/mol
Exact Mass352.09
IUPAC NameN'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
SMILES[H]/N=N/C(=N\N)c1cc([N+](=O)[O-])ccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N6O2/c15-14(16,17)8-1-3-9(4-2-8)20-12-6-5-10(23(24)25)7-11(12)13(21-18)22-19/h1-7,18,20H,19H2/b21-18+,22-13-
InChIKeyBAIMYBALLKUALE-LDOZLZOUSA-N
XLogP4.01
TPSA129.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
2-fluoro-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 170761389
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline
CID 142346232
N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 171475593
5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline
CID 168986296
4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline
CID 155135045
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
CID 63110787
1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine
CID 147182523
N-(2-fluoro-4-nitrophenyl)pyridin-4-amine
CID 157044044
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532

Frequently Asked Questions

What is the IUPAC name of N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The IUPAC name of N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide (CID 162379009) is N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide.
What is the SMILES notation for N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The canonical SMILES for N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide is [H]/N=N/C(=N\N)c1cc([N+](=O)[O-])ccc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The InChIKey is BAIMYBALLKUALE-LDOZLZOUSA-N. The full InChI is InChI=1S/C14H11F3N6O2/c15-14(16,17)8-1-3-9(4-2-8)20-12-6-5-10(23(24)25)7-11(12)13(21-18)22-19/h1-7,18,20H,19H2/b21-18+,22-13-.
What are the key properties of N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide has a molecular weight of 352.28 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-N-imino-5-nitro-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide is sourced from PubChem (CID 162379009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).