2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline

C9H9BrFN — CID 126692242

IUPAC2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline
SMILESFC1=CC2NC(Br)=CC=C2CC1
InChIInChI=1S/C9H9BrFN/c10-9-4-2-6-1-3-7(11)5-8(6)12-9/h2,4-5,8,12H,1,3H2
InChIKeyHMSXUHFGUPDHRL-UHFFFAOYSA-N
MW230.08 g/mol
LogP2.77
Rot. Bonds

About 2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline

2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline (PubChem CID 126692242) has the molecular formula C9H9BrFN and a molecular weight of 230.08 g/mol. Its IUPAC name is 2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline.

Molecular Properties

Compound Name2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline
PubChem CID126692242
Molecular FormulaC9H9BrFN
Molecular Weight230.08 g/mol
Exact Mass228.99
IUPAC Name2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline
SMILESFC1=CC2NC(Br)=CC=C2CC1
InChIInChI=1S/C9H9BrFN/c10-9-4-2-6-1-3-7(11)5-8(6)12-9/h2,4-5,8,12H,1,3H2
InChIKeyHMSXUHFGUPDHRL-UHFFFAOYSA-N
XLogP2.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.08
LogP ≤ 52.77
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 2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline?
The IUPAC name of 2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline (CID 126692242) is 2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline.
What is the SMILES notation for 2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline?
The canonical SMILES for 2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline is FC1=CC2NC(Br)=CC=C2CC1.
What is the InChIKey of 2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline?
The InChIKey is HMSXUHFGUPDHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN/c10-9-4-2-6-1-3-7(11)5-8(6)12-9/h2,4-5,8,12H,1,3H2.
What are the key properties of 2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline?
2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline has a molecular weight of 230.08 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-fluoro-1,5,6,8a-tetrahydroquinoline is sourced from PubChem (CID 126692242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).