(2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C13H13BrFNO — CID 115768347

IUPAC(2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C13H13BrFNO/c1-9-4-6-16(7-5-9)13(17)11-8-10(15)2-3-12(11)14/h2-4,8H,5-7H2,1H3
InChIKeyVHSFCDHYHIWZDG-UHFFFAOYSA-N
MW298.15 g/mol
LogP3.38
Rot. Bonds1

About (2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 115768347) has the molecular formula C13H13BrFNO and a molecular weight of 298.15 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID115768347
Molecular FormulaC13H13BrFNO
Molecular Weight298.15 g/mol
Exact Mass297.02
IUPAC Name(2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C13H13BrFNO/c1-9-4-6-16(7-5-9)13(17)11-8-10(15)2-3-12(11)14/h2-4,8H,5-7H2,1H3
InChIKeyVHSFCDHYHIWZDG-UHFFFAOYSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 53.38
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

(4-fluoro-2-methylphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768398
[2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768342
1-[4-(2-bromo-5-fluorobenzoyl)piperazin-1-yl]ethanone
CID 24692676
(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222
(2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103852172
(2-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
CID 24691759
[4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103925363
(2-amino-5-hydroxyphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 102739357
(2-bromo-5-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430553
4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione
CID 66083562
(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252527
(2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 55216223

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 115768347) is (2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=CCN(C(=O)c2cc(F)ccc2Br)CC1.
What is the InChIKey of (2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is VHSFCDHYHIWZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO/c1-9-4-6-16(7-5-9)13(17)11-8-10(15)2-3-12(11)14/h2-4,8H,5-7H2,1H3.
What are the key properties of (2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 298.15 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 115768347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).