1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine

C20H21BrFNO — CID 164933785

IUPAC1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine
SMILESCc1ccc(Br)c(OCC2=CCN(Cc3ccccc3)CC2)c1F
InChIInChI=1S/C20H21BrFNO/c1-15-7-8-18(21)20(19(15)22)24-14-17-9-11-23(12-10-17)13-16-5-3-2-4-6-16/h2-9H,10-14H2,1H3
InChIKeyZNLFHMVAXVLDRY-UHFFFAOYSA-N
MW390.30 g/mol
LogP5.11
Rot. Bonds5

About 1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine

1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine (PubChem CID 164933785) has the molecular formula C20H21BrFNO and a molecular weight of 390.30 g/mol. Its IUPAC name is 1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine
PubChem CID164933785
Molecular FormulaC20H21BrFNO
Molecular Weight390.30 g/mol
Exact Mass389.08
IUPAC Name1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine
SMILESCc1ccc(Br)c(OCC2=CCN(Cc3ccccc3)CC2)c1F
InChIInChI=1S/C20H21BrFNO/c1-15-7-8-18(21)20(19(15)22)24-14-17-9-11-23(12-10-17)13-16-5-3-2-4-6-16/h2-9H,10-14H2,1H3
InChIKeyZNLFHMVAXVLDRY-UHFFFAOYSA-N
XLogP5.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.30
LogP ≤ 55.11
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-benzyl-4-[(2-bromo-3,4-dimethylphenoxy)methyl]-3,6-dihydro-2H-pyridine
CID 177120343
dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate
CID 169103687
1-benzyl-4-[(2-bromo-5-methoxyphenoxy)methyl]-3,6-dihydro-2H-pyridine
CID 66652851
(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methanamine
CID 10330491
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanol;ethane
CID 143581792
1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole
CID 68554228
1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-N-methylpropan-2-amine
CID 117205735
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride
CID 75485433
1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanol
CID 19900296
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine
CID 97356007

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine (CID 164933785) is 1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine is Cc1ccc(Br)c(OCC2=CCN(Cc3ccccc3)CC2)c1F.
What is the InChIKey of 1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine?
The InChIKey is ZNLFHMVAXVLDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO/c1-15-7-8-18(21)20(19(15)22)24-14-17-9-11-23(12-10-17)13-16-5-3-2-4-6-16/h2-9H,10-14H2,1H3.
What are the key properties of 1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine?
1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine has a molecular weight of 390.30 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 164933785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).