(2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide

C9H7F2N3 — CID 134219491

IUPAC(2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILES[H]/N=C1\C(C)=C(F)/C(=N/C#N)C(C)=C1F
InChIInChI=1S/C9H7F2N3/c1-4-7(11)9(14-3-12)5(2)6(10)8(4)13/h13H,1-2H3/b13-8+,14-9+
InChIKeyUBAGXIBOEVVFFU-UQNWOCKMSA-N
MW195.17 g/mol
LogP2.43
Rot. Bonds

About (2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide

(2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 134219491) has the molecular formula C9H7F2N3 and a molecular weight of 195.17 g/mol. Its IUPAC name is (2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID134219491
Molecular FormulaC9H7F2N3
Molecular Weight195.17 g/mol
Exact Mass195.06
IUPAC Name(2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILES[H]/N=C1\C(C)=C(F)/C(=N/C#N)C(C)=C1F
InChIInChI=1S/C9H7F2N3/c1-4-7(11)9(14-3-12)5(2)6(10)8(4)13/h13H,1-2H3/b13-8+,14-9+
InChIKeyUBAGXIBOEVVFFU-UQNWOCKMSA-N
XLogP2.43
TPSA60.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 134219491) is (2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide is [H]/N=C1\C(C)=C(F)/C(=N/C#N)C(C)=C1F.
What is the InChIKey of (2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is UBAGXIBOEVVFFU-UQNWOCKMSA-N. The full InChI is InChI=1S/C9H7F2N3/c1-4-7(11)9(14-3-12)5(2)6(10)8(4)13/h13H,1-2H3/b13-8+,14-9+.
What are the key properties of (2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 195.17 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-4-imino-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 134219491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).