(2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide

C7HCl2F2N3 — CID 144604969

IUPAC(2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide
SMILES[H]/N=C1\C(F)=C(Cl)/C(=N/C#N)C(F)=C1Cl
InChIInChI=1S/C7HCl2F2N3/c8-2-5(11)7(14-1-12)3(9)4(10)6(2)13/h13H/b13-6-,14-7-
InChIKeyBCWNLXNIPDMYPB-POIBIGJCSA-N
MW236.01 g/mol
LogP2.78
Rot. Bonds

About (2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide

(2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 144604969) has the molecular formula C7HCl2F2N3 and a molecular weight of 236.01 g/mol. Its IUPAC name is (2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID144604969
Molecular FormulaC7HCl2F2N3
Molecular Weight236.01 g/mol
Exact Mass234.95
IUPAC Name(2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide
SMILES[H]/N=C1\C(F)=C(Cl)/C(=N/C#N)C(F)=C1Cl
InChIInChI=1S/C7HCl2F2N3/c8-2-5(11)7(14-1-12)3(9)4(10)6(2)13/h13H/b13-6-,14-7-
InChIKeyBCWNLXNIPDMYPB-POIBIGJCSA-N
XLogP2.78
TPSA60.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.01
LogP ≤ 52.78
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-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide (CID 144604969) is (2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide is [H]/N=C1\C(F)=C(Cl)/C(=N/C#N)C(F)=C1Cl.
What is the InChIKey of (2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is BCWNLXNIPDMYPB-POIBIGJCSA-N. The full InChI is InChI=1S/C7HCl2F2N3/c8-2-5(11)7(14-1-12)3(9)4(10)6(2)13/h13H/b13-6-,14-7-.
What are the key properties of (2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide?
(2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 236.01 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 144604969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).