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

C14H13BrF3NO — CID 103925363

IUPAC[4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H13BrF3NO/c1-9-4-6-19(7-5-9)13(20)11-3-2-10(15)8-12(11)14(16,17)18/h2-4,8H,5-7H2,1H3
InChIKeyDQKOXWLEUQQZPW-UHFFFAOYSA-N
MW348.16 g/mol
LogP4.26
Rot. Bonds1

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

[4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 103925363) has the molecular formula C14H13BrF3NO and a molecular weight of 348.16 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID103925363
Molecular FormulaC14H13BrF3NO
Molecular Weight348.16 g/mol
Exact Mass347.01
IUPAC Name[4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H13BrF3NO/c1-9-4-6-19(7-5-9)13(20)11-3-2-10(15)8-12(11)14(16,17)18/h2-4,8H,5-7H2,1H3
InChIKeyDQKOXWLEUQQZPW-UHFFFAOYSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768342
[4-bromo-2-(trifluoromethyl)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 107332906
[4-bromo-2-(trifluoromethyl)phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103925332
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
(2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103852172
(4-fluoro-2-methylphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768398
[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 107333137
[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333170
[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 107332950
1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 103925258
(5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460092
(2-amino-5-hydroxyphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 102739357

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 103925363) is [4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for [4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for [4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of [4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is DQKOXWLEUQQZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO/c1-9-4-6-19(7-5-9)13(20)11-3-2-10(15)8-12(11)14(16,17)18/h2-4,8H,5-7H2,1H3.
What are the key properties of [4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
[4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 348.16 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 103925363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).