4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine

C6H4ClFN2 — CID 142587567

IUPAC4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=C(F)C(Cl)=C\C1=N/[H]
InChIInChI=1S/C6H4ClFN2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H/b9-5+,10-6+
InChIKeyLLSBLUOBCCHJBV-NXZHAISVSA-N
MW158.56 g/mol
LogP2.02
Rot. Bonds

About 4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine

4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine (PubChem CID 142587567) has the molecular formula C6H4ClFN2 and a molecular weight of 158.56 g/mol. Its IUPAC name is 4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine
PubChem CID142587567
Molecular FormulaC6H4ClFN2
Molecular Weight158.56 g/mol
Exact Mass158.00
IUPAC Name4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=C(F)C(Cl)=C\C1=N/[H]
InChIInChI=1S/C6H4ClFN2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H/b9-5+,10-6+
InChIKeyLLSBLUOBCCHJBV-NXZHAISVSA-N
XLogP2.02
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.56
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-6-diazo-1-fluorocyclohexa-1,3-diene
CID 21752682
4-Fluorocyclohexa-2,4-dien-1-imine
CID 70294279
4,5-Difluorocyclohexa-3,5-diene-1,2-diimine
CID 70303232
3,4-Difluorocyclohexa-3,5-diene-1,2-diimine
CID 117916617
6-Fluorocyclohexa-2,4-dien-1-imine
CID 141300863
(4-Chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium
CID 142587566
(6E)-3-chloro-6-ethylidene-5-fluorocyclohexa-2,4-dien-1-imine
CID 144524408
4-Fluorocyclohexa-3,5-diene-1,2-diimine
CID 145065299
(3,4-Difluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium
CID 163830341
5-Chloro-4-fluorocyclohexa-2,4-dien-1-imine
CID 176006822
3-Fluorocyclohexa-2,4-dien-1-imine
CID 85994259
3,5-Difluorocyclohexa-2,4-dien-1-imine
CID 136703987

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine (CID 142587567) is 4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=C(F)C(Cl)=C\C1=N/[H].
What is the InChIKey of 4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine?
The InChIKey is LLSBLUOBCCHJBV-NXZHAISVSA-N. The full InChI is InChI=1S/C6H4ClFN2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H/b9-5+,10-6+.
What are the key properties of 4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine?
4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine has a molecular weight of 158.56 g/mol, XLogP of 2.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluorocyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 142587567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).