N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide

C16H12F3N3O3 — CID 139570186

IUPACN'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide
SMILESC=N/C=N/C1=C(C)C(=O)C(Nc2ccc(OC(F)(F)F)cc2)=CC1=O
InChIInChI=1S/C16H12F3N3O3/c1-9-14(21-8-20-2)13(23)7-12(15(9)24)22-10-3-5-11(6-4-10)25-16(17,18)19/h3-8,22H,2H2,1H3/b21-8+
InChIKeyIVYQXOQAMWYDRO-ODCIPOBUSA-N
MW351.28 g/mol
LogP3.04
Rot. Bonds5

About N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide

N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide (PubChem CID 139570186) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide.

Molecular Properties

Compound NameN'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide
PubChem CID139570186
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC NameN'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide
SMILESC=N/C=N/C1=C(C)C(=O)C(Nc2ccc(OC(F)(F)F)cc2)=CC1=O
InChIInChI=1S/C16H12F3N3O3/c1-9-14(21-8-20-2)13(23)7-12(15(9)24)22-10-3-5-11(6-4-10)25-16(17,18)19/h3-8,22H,2H2,1H3/b21-8+
InChIKeyIVYQXOQAMWYDRO-ODCIPOBUSA-N
XLogP3.04
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione
CID 118948623
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
N-(methylideneamino)-4-(trifluoromethoxy)aniline
CID 155060711
6-methyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one
CID 135561108
ethane;N-methyl-4-(trifluoromethoxy)aniline
CID 143206092
N'-[2,5-dimethyl-4-[4-(trifluoromethoxy)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197813
N-prop-1-enyl-4-(trifluoromethoxy)aniline
CID 173173563
N-fluoro-4-(trifluoromethoxy)aniline
CID 142989818
2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde
CID 58008239
N-[4-(trifluoromethoxy)phenyl]propane-2-sulfonamide
CID 62999818
[4-(trifluoromethoxy)anilino]azanium
CID 140653145
N-[4-(trifluoromethoxy)phenyl]methanimine
CID 118183095

Frequently Asked Questions

What is the IUPAC name of N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide?
The IUPAC name of N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide (CID 139570186) is N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide.
What is the SMILES notation for N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide?
The canonical SMILES for N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide is C=N/C=N/C1=C(C)C(=O)C(Nc2ccc(OC(F)(F)F)cc2)=CC1=O.
What is the InChIKey of N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide?
The InChIKey is IVYQXOQAMWYDRO-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c1-9-14(21-8-20-2)13(23)7-12(15(9)24)22-10-3-5-11(6-4-10)25-16(17,18)19/h3-8,22H,2H2,1H3/b21-8+.
What are the key properties of N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide?
N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide has a molecular weight of 351.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide is sourced from PubChem (CID 139570186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).