4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde

C13H11BrF3NO — CID 114490275

IUPAC4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
SMILESO=Cc1ccc(Br)cc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H11BrF3NO/c14-11-2-1-9(8-19)12(7-11)18-5-3-10(4-6-18)13(15,16)17/h1-3,7-8H,4-6H2
InChIKeyQJQZYPABRHVTAM-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.96
Rot. Bonds2

About 4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde

4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde (PubChem CID 114490275) has the molecular formula C13H11BrF3NO and a molecular weight of 334.14 g/mol. Its IUPAC name is 4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
PubChem CID114490275
Molecular FormulaC13H11BrF3NO
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
SMILESO=Cc1ccc(Br)cc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H11BrF3NO/c14-11-2-1-9(8-19)12(7-11)18-5-3-10(4-6-18)13(15,16)17/h1-3,7-8H,4-6H2
InChIKeyQJQZYPABRHVTAM-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde?
The IUPAC name of 4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde (CID 114490275) is 4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde?
The canonical SMILES for 4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde is O=Cc1ccc(Br)cc1N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde?
The InChIKey is QJQZYPABRHVTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO/c14-11-2-1-9(8-19)12(7-11)18-5-3-10(4-6-18)13(15,16)17/h1-3,7-8H,4-6H2.
What are the key properties of 4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde?
4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde has a molecular weight of 334.14 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde is sourced from PubChem (CID 114490275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).