[2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide

C10H6ClFN4 — CID 10823758

IUPAC[2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C(CCl)/C(=N/C#N)C=C1CF
InChIInChI=1S/C10H6ClFN4/c11-3-7-1-10(16-6-14)8(4-12)2-9(7)15-5-13/h1-2H,3-4H2/b15-9+,16-10+
InChIKeyGPHJGPAXHSGLPZ-KAVGSWPWSA-N
MW236.64 g/mol
LogP1.91
Rot. Bonds2

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

[2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 10823758) has the molecular formula C10H6ClFN4 and a molecular weight of 236.64 g/mol. Its IUPAC name is [2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID10823758
Molecular FormulaC10H6ClFN4
Molecular Weight236.64 g/mol
Exact Mass236.03
IUPAC Name[2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C(CCl)/C(=N/C#N)C=C1CF
InChIInChI=1S/C10H6ClFN4/c11-3-7-1-10(16-6-14)8(4-12)2-9(7)15-5-13/h1-2H,3-4H2/b15-9+,16-10+
InChIKeyGPHJGPAXHSGLPZ-KAVGSWPWSA-N
XLogP1.91
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.64
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide (CID 10823758) is [2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide is N#C/N=C1\C=C(CCl)/C(=N/C#N)C=C1CF.
What is the InChIKey of [2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is GPHJGPAXHSGLPZ-KAVGSWPWSA-N. The full InChI is InChI=1S/C10H6ClFN4/c11-3-7-1-10(16-6-14)8(4-12)2-9(7)15-5-13/h1-2H,3-4H2/b15-9+,16-10+.
What are the key properties of [2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
[2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 236.64 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 10823758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).