6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde

C12H12BrF3N2O — CID 168665674

IUPAC6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde
SMILESO=Cc1nc(Br)ccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H12BrF3N2O/c13-11-2-1-10(9(7-19)17-11)18-5-3-8(4-6-18)12(14,15)16/h1-2,7-8H,3-6H2
InChIKeySHBNQNFQLUQVHC-UHFFFAOYSA-N
MW337.14 g/mol
LogP3.44
Rot. Bonds2

About 6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde

6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde (PubChem CID 168665674) has the molecular formula C12H12BrF3N2O and a molecular weight of 337.14 g/mol. Its IUPAC name is 6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde
PubChem CID168665674
Molecular FormulaC12H12BrF3N2O
Molecular Weight337.14 g/mol
Exact Mass336.01
IUPAC Name6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde
SMILESO=Cc1nc(Br)ccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H12BrF3N2O/c13-11-2-1-10(9(7-19)17-11)18-5-3-8(4-6-18)12(14,15)16/h1-2,7-8H,3-6H2
InChIKeySHBNQNFQLUQVHC-UHFFFAOYSA-N
XLogP3.44
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde?
The IUPAC name of 6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde (CID 168665674) is 6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde is O=Cc1nc(Br)ccc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde?
The InChIKey is SHBNQNFQLUQVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O/c13-11-2-1-10(9(7-19)17-11)18-5-3-8(4-6-18)12(14,15)16/h1-2,7-8H,3-6H2.
What are the key properties of 6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde?
6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde has a molecular weight of 337.14 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbaldehyde is sourced from PubChem (CID 168665674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).