4-bromo-1-fluorocyclohexa-2,4-dien-1-amine

C6H7BrFN — CID 141159203

IUPAC4-bromo-1-fluorocyclohexa-2,4-dien-1-amine
SMILESNC1(F)C=CC(Br)=CC1
InChIInChI=1S/C6H7BrFN/c7-5-1-3-6(8,9)4-2-5/h1-3H,4,9H2
InChIKeyGYTCWTWLSMRDCX-UHFFFAOYSA-N
MW192.03 g/mol
LogP1.85
Rot. Bonds

About 4-bromo-1-fluorocyclohexa-2,4-dien-1-amine

4-bromo-1-fluorocyclohexa-2,4-dien-1-amine (PubChem CID 141159203) has the molecular formula C6H7BrFN and a molecular weight of 192.03 g/mol. Its IUPAC name is 4-bromo-1-fluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-bromo-1-fluorocyclohexa-2,4-dien-1-amine
PubChem CID141159203
Molecular FormulaC6H7BrFN
Molecular Weight192.03 g/mol
Exact Mass190.97
IUPAC Name4-bromo-1-fluorocyclohexa-2,4-dien-1-amine
SMILESNC1(F)C=CC(Br)=CC1
InChIInChI=1S/C6H7BrFN/c7-5-1-3-6(8,9)4-2-5/h1-3H,4,9H2
InChIKeyGYTCWTWLSMRDCX-UHFFFAOYSA-N
XLogP1.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.03
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-bromo-1-fluorocyclohexa-2,4-dien-1-amine (CID 141159203) is 4-bromo-1-fluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-bromo-1-fluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-bromo-1-fluorocyclohexa-2,4-dien-1-amine is NC1(F)C=CC(Br)=CC1.
What is the InChIKey of 4-bromo-1-fluorocyclohexa-2,4-dien-1-amine?
The InChIKey is GYTCWTWLSMRDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrFN/c7-5-1-3-6(8,9)4-2-5/h1-3H,4,9H2.
What are the key properties of 4-bromo-1-fluorocyclohexa-2,4-dien-1-amine?
4-bromo-1-fluorocyclohexa-2,4-dien-1-amine has a molecular weight of 192.03 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 141159203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).