4-bromo-4-fluorocyclohexa-1,5-dien-1-amine

C6H7BrFN — CID 140501917

IUPAC4-bromo-4-fluorocyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(F)(Br)C=C1
InChIInChI=1S/C6H7BrFN/c7-6(8)3-1-5(9)2-4-6/h1-3H,4,9H2
InChIKeyPHWJAELMHGUDLC-UHFFFAOYSA-N
MW192.03 g/mol
LogP1.85
Rot. Bonds

About 4-bromo-4-fluorocyclohexa-1,5-dien-1-amine

4-bromo-4-fluorocyclohexa-1,5-dien-1-amine (PubChem CID 140501917) has the molecular formula C6H7BrFN and a molecular weight of 192.03 g/mol. Its IUPAC name is 4-bromo-4-fluorocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-bromo-4-fluorocyclohexa-1,5-dien-1-amine
PubChem CID140501917
Molecular FormulaC6H7BrFN
Molecular Weight192.03 g/mol
Exact Mass190.97
IUPAC Name4-bromo-4-fluorocyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(F)(Br)C=C1
InChIInChI=1S/C6H7BrFN/c7-6(8)3-1-5(9)2-4-6/h1-3H,4,9H2
InChIKeyPHWJAELMHGUDLC-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

m-Dibromanilin
CID 118978082
p-Dibromanilin
CID 129641340
1-Bromo-2,6-difluorocyclohexa-2,4-dien-1-amine
CID 67117845
4-Fluorocyclohexa-1,5-dien-1-amine
CID 68342081
4-Bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine
CID 68625376
4-Bromo-4,6-difluorocyclohexa-1,5-dien-1-amine
CID 139710133
4-Bromo-1-fluorocyclohexa-2,4-dien-1-amine
CID 141159203
4-Bromo-2,4-difluorocyclohexa-1,5-dien-1-amine
CID 141478607
4-Bromo-2,6-difluorocyclohexa-1,3-dien-1-amine
CID 142381709
1-Bromo-4,6-difluorocyclohexa-2,4-dien-1-amine
CID 142763961
4-Bromo-2-fluorocyclohexa-1,3-dien-1-amine
CID 143706640
3-Fluorocyclohexa-1,5-dien-1-amine
CID 144102645

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-fluorocyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-bromo-4-fluorocyclohexa-1,5-dien-1-amine (CID 140501917) is 4-bromo-4-fluorocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-bromo-4-fluorocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-bromo-4-fluorocyclohexa-1,5-dien-1-amine is NC1=CCC(F)(Br)C=C1.
What is the InChIKey of 4-bromo-4-fluorocyclohexa-1,5-dien-1-amine?
The InChIKey is PHWJAELMHGUDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrFN/c7-6(8)3-1-5(9)2-4-6/h1-3H,4,9H2.
What are the key properties of 4-bromo-4-fluorocyclohexa-1,5-dien-1-amine?
4-bromo-4-fluorocyclohexa-1,5-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-4-fluorocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 140501917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).