6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine

C6H6BrF2N — CID 69368662

IUPAC6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine
SMILESNC1C=CC(F)=CC1(F)Br
InChIInChI=1S/C6H6BrF2N/c7-6(9)3-4(8)1-2-5(6)10/h1-3,5H,10H2
InChIKeyIMKWGIONJWCDSV-UHFFFAOYSA-N
MW210.02 g/mol
LogP1.80
Rot. Bonds

About 6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine

6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine (PubChem CID 69368662) has the molecular formula C6H6BrF2N and a molecular weight of 210.02 g/mol. Its IUPAC name is 6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine
PubChem CID69368662
Molecular FormulaC6H6BrF2N
Molecular Weight210.02 g/mol
Exact Mass208.97
IUPAC Name6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine
SMILESNC1C=CC(F)=CC1(F)Br
InChIInChI=1S/C6H6BrF2N/c7-6(9)3-4(8)1-2-5(6)10/h1-3,5H,10H2
InChIKeyIMKWGIONJWCDSV-UHFFFAOYSA-N
XLogP1.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.02
LogP ≤ 51.80
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 6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine (CID 69368662) is 6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine is NC1C=CC(F)=CC1(F)Br.
What is the InChIKey of 6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine?
The InChIKey is IMKWGIONJWCDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF2N/c7-6(9)3-4(8)1-2-5(6)10/h1-3,5H,10H2.
What are the key properties of 6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine?
6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine has a molecular weight of 210.02 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,6-difluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 69368662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).