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

C8H9BrF3NO — CID 114489735

IUPAC2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CBr)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C8H9BrF3NO/c9-5-7(14)13-3-1-6(2-4-13)8(10,11)12/h1H,2-5H2
InChIKeyATTMSXPIRNGGSN-UHFFFAOYSA-N
MW272.06 g/mol
LogP2.10
Rot. Bonds1

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

2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 114489735) has the molecular formula C8H9BrF3NO and a molecular weight of 272.06 g/mol. Its IUPAC name is 2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID114489735
Molecular FormulaC8H9BrF3NO
Molecular Weight272.06 g/mol
Exact Mass270.98
IUPAC Name2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CBr)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C8H9BrF3NO/c9-5-7(14)13-3-1-6(2-4-13)8(10,11)12/h1H,2-5H2
InChIKeyATTMSXPIRNGGSN-UHFFFAOYSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.06
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 114489735) is 2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is O=C(CBr)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is ATTMSXPIRNGGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3NO/c9-5-7(14)13-3-1-6(2-4-13)8(10,11)12/h1H,2-5H2.
What are the key properties of 2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 272.06 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 114489735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).