2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde

C21H18BrFN2O — CID 87584568

IUPAC2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)cc1C1CCN(c2ccnc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H18BrFN2O/c22-16-2-4-20-19(11-16)21(5-8-24-20)25-9-6-14(7-10-25)18-12-17(23)3-1-15(18)13-26/h1-5,8,11-14H,6-7,9-10H2
InChIKeyQKHKDMQPGFRACO-UHFFFAOYSA-N
MW413.29 g/mol
LogP5.33
Rot. Bonds3

About 2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde

2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde (PubChem CID 87584568) has the molecular formula C21H18BrFN2O and a molecular weight of 413.29 g/mol. Its IUPAC name is 2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde
PubChem CID87584568
Molecular FormulaC21H18BrFN2O
Molecular Weight413.29 g/mol
Exact Mass412.06
IUPAC Name2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)cc1C1CCN(c2ccnc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H18BrFN2O/c22-16-2-4-20-19(11-16)21(5-8-24-20)25-9-6-14(7-10-25)18-12-17(23)3-1-15(18)13-26/h1-5,8,11-14H,6-7,9-10H2
InChIKeyQKHKDMQPGFRACO-UHFFFAOYSA-N
XLogP5.33
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.29
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde?
The IUPAC name of 2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde (CID 87584568) is 2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde.
What is the SMILES notation for 2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde?
The canonical SMILES for 2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde is O=Cc1ccc(F)cc1C1CCN(c2ccnc3ccc(Br)cc23)CC1.
What is the InChIKey of 2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde?
The InChIKey is QKHKDMQPGFRACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O/c22-16-2-4-20-19(11-16)21(5-8-24-20)25-9-6-14(7-10-25)18-12-17(23)3-1-15(18)13-26/h1-5,8,11-14H,6-7,9-10H2.
What are the key properties of 2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde?
2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde has a molecular weight of 413.29 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-4-fluorobenzaldehyde is sourced from PubChem (CID 87584568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).