5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine

C6H6Br2F2N2 — CID 141308071

IUPAC5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine
SMILESNC1=C(N)C(Br)C(F)(Br)C(F)=C1
InChIInChI=1S/C6H6Br2F2N2/c7-5-4(12)2(11)1-3(9)6(5,8)10/h1,5H,11-12H2
InChIKeyJTPKUEQWLQKAIB-UHFFFAOYSA-N
MW303.93 g/mol
LogP1.81
Rot. Bonds

About 5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine

5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine (PubChem CID 141308071) has the molecular formula C6H6Br2F2N2 and a molecular weight of 303.93 g/mol. Its IUPAC name is 5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine
PubChem CID141308071
Molecular FormulaC6H6Br2F2N2
Molecular Weight303.93 g/mol
Exact Mass301.89
IUPAC Name5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine
SMILESNC1=C(N)C(Br)C(F)(Br)C(F)=C1
InChIInChI=1S/C6H6Br2F2N2/c7-5-4(12)2(11)1-3(9)6(5,8)10/h1,5H,11-12H2
InChIKeyJTPKUEQWLQKAIB-UHFFFAOYSA-N
XLogP1.81
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.93
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-4,6-difluorocyclohexa-1,5-dien-1-amine
CID 139710133
4-Bromo-2,4-difluorocyclohexa-1,5-dien-1-amine
CID 141478607
4-Bromo-2,6-difluorocyclohexa-1,3-dien-1-amine
CID 142381709
4-Bromo-2-fluorocyclohexa-1,3-dien-1-amine
CID 143706640
2-Fluoro-4-(methylidene-lambda3-bromanyl)cyclohexa-1,3-dien-1-amine
CID 163923851
2,6-Dibromo-4-fluorocyclohexa-1,5-dien-1-amine
CID 169687368

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine?
The IUPAC name of 5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine (CID 141308071) is 5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine.
What is the SMILES notation for 5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine?
The canonical SMILES for 5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine is NC1=C(N)C(Br)C(F)(Br)C(F)=C1.
What is the InChIKey of 5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine?
The InChIKey is JTPKUEQWLQKAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Br2F2N2/c7-5-4(12)2(11)1-3(9)6(5,8)10/h1,5H,11-12H2.
What are the key properties of 5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine?
5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine has a molecular weight of 303.93 g/mol, XLogP of 1.81, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-4,5-difluorocyclohexa-1,3-diene-1,2-diamine is sourced from PubChem (CID 141308071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).