1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine

C6H6BrClFN — CID 22349207

IUPAC1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine
SMILESNC1(Br)C=C(F)C=C(Cl)C1
InChIInChI=1S/C6H6BrClFN/c7-6(10)2-4(8)1-5(9)3-6/h1,3H,2,10H2
InChIKeyINLWOOLUIKQRTN-UHFFFAOYSA-N
MW226.48 g/mol
LogP2.42
Rot. Bonds

About 1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine

1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine (PubChem CID 22349207) has the molecular formula C6H6BrClFN and a molecular weight of 226.48 g/mol. Its IUPAC name is 1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine
PubChem CID22349207
Molecular FormulaC6H6BrClFN
Molecular Weight226.48 g/mol
Exact Mass224.94
IUPAC Name1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine
SMILESNC1(Br)C=C(F)C=C(Cl)C1
InChIInChI=1S/C6H6BrClFN/c7-6(10)2-4(8)1-5(9)3-6/h1,3H,2,10H2
InChIKeyINLWOOLUIKQRTN-UHFFFAOYSA-N
XLogP2.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine (CID 22349207) is 1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine is NC1(Br)C=C(F)C=C(Cl)C1.
What is the InChIKey of 1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine?
The InChIKey is INLWOOLUIKQRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClFN/c7-6(10)2-4(8)1-5(9)3-6/h1,3H,2,10H2.
What are the key properties of 1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine?
1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine has a molecular weight of 226.48 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 22349207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).