[4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide

C10H5F3N4 — CID 640486

IUPAC[4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESCC1=C/C(=N\C#N)C(C(F)(F)F)=C/C1=N\C#N
InChIInChI=1S/C10H5F3N4/c1-6-2-9(17-5-15)7(10(11,12)13)3-8(6)16-4-14/h2-3H,1H3/b16-8+,17-9+
InChIKeyAYIYHSFJCFAGPL-GONBZBRSSA-N
MW238.17 g/mol
LogP2.28
Rot. Bonds

About [4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide

[4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 640486) has the molecular formula C10H5F3N4 and a molecular weight of 238.17 g/mol. Its IUPAC name is [4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID640486
Molecular FormulaC10H5F3N4
Molecular Weight238.17 g/mol
Exact Mass238.05
IUPAC Name[4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESCC1=C/C(=N\C#N)C(C(F)(F)F)=C/C1=N\C#N
InChIInChI=1S/C10H5F3N4/c1-6-2-9(17-5-15)7(10(11,12)13)3-8(6)16-4-14/h2-3H,1H3/b16-8+,17-9+
InChIKeyAYIYHSFJCFAGPL-GONBZBRSSA-N
XLogP2.28
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-2,5-cyclohexadiene-1,4-diylidenebiscyanamide
CID 4640615
[4-Cyanoimino-2,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 10493826
(4-Cyanoimino-5-fluoro-2,3-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134936496
(4-Cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 147096304
[4-Cyanoimino-2,5-bis(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 10704130
(4-Cyanoimino-2-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542862
(4-Cyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542864
(4-Cyanoimino-2,3,5-trimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542865
[(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide
CID 22899921
(4-Cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 56979397
[(4E)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide
CID 59650203
[4-Cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 10012718

Frequently Asked Questions

What is the IUPAC name of [4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide (CID 640486) is [4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide is CC1=C/C(=N\C#N)C(C(F)(F)F)=C/C1=N\C#N.
What is the InChIKey of [4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is AYIYHSFJCFAGPL-GONBZBRSSA-N. The full InChI is InChI=1S/C10H5F3N4/c1-6-2-9(17-5-15)7(10(11,12)13)3-8(6)16-4-14/h2-3H,1H3/b16-8+,17-9+.
What are the key properties of [4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
[4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 238.17 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 640486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).