(5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C11H9BrF3NO2 — CID 115772130

IUPAC(5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H9BrF3NO2/c12-9-2-1-8(18-9)10(17)16-5-3-7(4-6-16)11(13,14)15/h1-3H,4-6H2
InChIKeyJHEMINIETBRKKZ-UHFFFAOYSA-N
MW324.10 g/mol
LogP3.38
Rot. Bonds1

About (5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 115772130) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID115772130
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC Name(5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H9BrF3NO2/c12-9-2-1-8(18-9)10(17)16-5-3-7(4-6-16)11(13,14)15/h1-3H,4-6H2
InChIKeyJHEMINIETBRKKZ-UHFFFAOYSA-N
XLogP3.38
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 53.38
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

(5-bromofuran-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 9117870
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 115772185
2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489735
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 39492865
(5-bromofuran-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 64576397
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 39493722
(4-amino-3-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489265
1-(5-bromofuran-2-yl)-2,2,2-trifluoroethanone
CID 67324487
1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
(5-bromofuran-2-yl)-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 84559004
(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107873192

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 115772130) is (5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(c1ccc(Br)o1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is JHEMINIETBRKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c12-9-2-1-8(18-9)10(17)16-5-3-7(4-6-16)11(13,14)15/h1-3H,4-6H2.
What are the key properties of (5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 324.10 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 115772130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).