1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone

C14H13BrF3NO — CID 114490048

IUPAC1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H13BrF3NO/c1-9(20)12-8-11(15)2-3-13(12)19-6-4-10(5-7-19)14(16,17)18/h2-4,8H,5-7H2,1H3
InChIKeyVUCNHBMTZRVLLF-UHFFFAOYSA-N
MW348.16 g/mol
LogP4.35
Rot. Bonds2

About 1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone

1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone (PubChem CID 114490048) has the molecular formula C14H13BrF3NO and a molecular weight of 348.16 g/mol. Its IUPAC name is 1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
PubChem CID114490048
Molecular FormulaC14H13BrF3NO
Molecular Weight348.16 g/mol
Exact Mass347.01
IUPAC Name1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H13BrF3NO/c1-9(20)12-8-11(15)2-3-13(12)19-6-4-10(5-7-19)14(16,17)18/h2-4,8H,5-7H2,1H3
InChIKeyVUCNHBMTZRVLLF-UHFFFAOYSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone
CID 114460199
4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
CID 114490275
[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol
CID 114490347
5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114896035
[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
CID 114900813
5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
CID 114490010
1-[2-methoxy-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
CID 114490046
1-[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanol
CID 114490352
1-[3-chloro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanol
CID 114490342
4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one
CID 82966585
1-[5-bromo-2-[4-(1-hydroxyethyl)piperidin-1-yl]phenyl]ethanone
CID 106836240
1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
CID 82954763

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone (CID 114490048) is 1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone is CC(=O)c1cc(Br)ccc1N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone?
The InChIKey is VUCNHBMTZRVLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO/c1-9(20)12-8-11(15)2-3-13(12)19-6-4-10(5-7-19)14(16,17)18/h2-4,8H,5-7H2,1H3.
What are the key properties of 1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone?
1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone has a molecular weight of 348.16 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone is sourced from PubChem (CID 114490048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).