5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine

C7H8Br2FN — CID 172727665

IUPAC5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine
SMILESCC1C(N)=CC(F)=CC1(Br)Br
InChIInChI=1S/C7H8Br2FN/c1-4-6(11)2-5(10)3-7(4,8)9/h2-4H,11H2,1H3
InChIKeyHJBKFOHIGNANNR-UHFFFAOYSA-N
MW284.95 g/mol
LogP2.82
Rot. Bonds

About 5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine

5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine (PubChem CID 172727665) has the molecular formula C7H8Br2FN and a molecular weight of 284.95 g/mol. Its IUPAC name is 5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine
PubChem CID172727665
Molecular FormulaC7H8Br2FN
Molecular Weight284.95 g/mol
Exact Mass282.90
IUPAC Name5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine
SMILESCC1C(N)=CC(F)=CC1(Br)Br
InChIInChI=1S/C7H8Br2FN/c1-4-6(11)2-5(10)3-7(4,8)9/h2-4H,11H2,1H3
InChIKeyHJBKFOHIGNANNR-UHFFFAOYSA-N
XLogP2.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.95
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(6R)-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine
CID 89555692
3-Fluoro-5-methylcyclohexa-1,3-dien-1-amine
CID 118242563
4-Fluoro-5-methylcyclohexa-1,3-dien-1-amine
CID 137484487
3-Fluoro-6-methylcyclohexa-1,3-dien-1-amine
CID 142115593
2-Fluoro-5-methylbromanuidylcyclohexa-1,3-dien-1-amine
CID 163808923
5-Bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine
CID 170267109
4-Bromo-4-methylcyclohexa-1,5-dien-1-amine
CID 89146794
(6S)-4-bromo-2,6-dimethylcyclohexa-1,3-dien-1-amine
CID 132123069
5-Bromo-5-methylcyclohexa-1,3-dien-1-amine
CID 139793970
4-Bromo-2,6-dimethylcyclohexa-1,3-dien-1-amine
CID 153094420
4-Bromo-6-methyl-2-(methylidene-lambda3-bromanyl)cyclohexa-1,3-dien-1-amine
CID 154517873
4-Bromo-3-ethylcyclohexa-1,3-dien-1-amine
CID 163374939

Frequently Asked Questions

What is the IUPAC name of 5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine (CID 172727665) is 5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine is CC1C(N)=CC(F)=CC1(Br)Br.
What is the InChIKey of 5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is HJBKFOHIGNANNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2FN/c1-4-6(11)2-5(10)3-7(4,8)9/h2-4H,11H2,1H3.
What are the key properties of 5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine?
5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 284.95 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 172727665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).