4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide

C14H11F3N4O3 — CID 90409045

IUPAC4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide
SMILESN/C(=N\Nc1ccc(OC(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)24-12-7-3-10(4-8-12)19-20-13(18)9-1-5-11(6-2-9)21(22)23/h1-8,19H,(H2,18,20)
InChIKeyCTMGETCHAHXDGH-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.23
Rot. Bonds5

About 4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide

4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide (PubChem CID 90409045) has the molecular formula C14H11F3N4O3 and a molecular weight of 340.26 g/mol. Its IUPAC name is 4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide.

Molecular Properties

Compound Name4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide
PubChem CID90409045
Molecular FormulaC14H11F3N4O3
Molecular Weight340.26 g/mol
Exact Mass340.08
IUPAC Name4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide
SMILESN/C(=N\Nc1ccc(OC(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)24-12-7-3-10(4-8-12)19-20-13(18)9-1-5-11(6-2-9)21(22)23/h1-8,19H,(H2,18,20)
InChIKeyCTMGETCHAHXDGH-UHFFFAOYSA-N
XLogP3.23
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(4-nitrophenyl)methylideneamino]-4-(trifluoromethoxy)aniline
CID 67519187
N-[bis(4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 2836812
N-[[amino-(4-nitrophenyl)methylidene]amino]formamide
CID 131741178
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460
(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide
CID 12706509
[4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 3560230
4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833370
2,2-dimethyl-N-(4-nitrophenyl)propanehydrazonoyl bromide
CID 71359909
2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]hydrazinylidene]propanedinitrile
CID 169340911
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
4-nitro-N-[(Z)-2,2,2-trifluoroethylideneamino]aniline
CID 70056050
methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366427

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide?
The IUPAC name of 4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide (CID 90409045) is 4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide.
What is the SMILES notation for 4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide?
The canonical SMILES for 4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide is N/C(=N\Nc1ccc(OC(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide?
The InChIKey is CTMGETCHAHXDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3/c15-14(16,17)24-12-7-3-10(4-8-12)19-20-13(18)9-1-5-11(6-2-9)21(22)23/h1-8,19H,(H2,18,20).
What are the key properties of 4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide?
4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide has a molecular weight of 340.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N'-[4-(trifluoromethoxy)anilino]benzenecarboximidamide is sourced from PubChem (CID 90409045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).