3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine

C6H6Cl2FN — CID 138562473

IUPAC3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine
SMILESNC1=CC(Cl)C(F)(Cl)C=C1
InChIInChI=1S/C6H6Cl2FN/c7-5-3-4(10)1-2-6(5,8)9/h1-3,5H,10H2
InChIKeyWAKNTIJUWKZIRW-UHFFFAOYSA-N
MW182.03 g/mol
LogP1.91
Rot. Bonds

About 3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine

3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine (PubChem CID 138562473) has the molecular formula C6H6Cl2FN and a molecular weight of 182.03 g/mol. Its IUPAC name is 3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine
PubChem CID138562473
Molecular FormulaC6H6Cl2FN
Molecular Weight182.03 g/mol
Exact Mass180.99
IUPAC Name3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine
SMILESNC1=CC(Cl)C(F)(Cl)C=C1
InChIInChI=1S/C6H6Cl2FN/c7-5-3-4(10)1-2-6(5,8)9/h1-3,5H,10H2
InChIKeyWAKNTIJUWKZIRW-UHFFFAOYSA-N
XLogP1.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.03
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine?
The IUPAC name of 3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine (CID 138562473) is 3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine is NC1=CC(Cl)C(F)(Cl)C=C1.
What is the InChIKey of 3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine?
The InChIKey is WAKNTIJUWKZIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2FN/c7-5-3-4(10)1-2-6(5,8)9/h1-3,5H,10H2.
What are the key properties of 3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine?
3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine has a molecular weight of 182.03 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-4-fluorocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 138562473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).