[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone

C14H17BrFNO — CID 81479115

IUPAC[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCC(CBr)C2)c1F
InChIInChI=1S/C14H17BrFNO/c1-10-4-2-6-12(13(10)16)14(18)17-7-3-5-11(8-15)9-17/h2,4,6,11H,3,5,7-9H2,1H3
InChIKeyVDNVGWUFXOASRW-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.38
Rot. Bonds2

About [3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone

[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone (PubChem CID 81479115) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
PubChem CID81479115
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCC(CBr)C2)c1F
InChIInChI=1S/C14H17BrFNO/c1-10-4-2-6-12(13(10)16)14(18)17-7-3-5-11(8-15)9-17/h2,4,6,11H,3,5,7-9H2,1H3
InChIKeyVDNVGWUFXOASRW-UHFFFAOYSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81478415
(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
CID 107956609
(2-fluoro-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765514
[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830750
(2-fluoro-3-methylphenyl)-[(3R)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 124752994
(2-fluoro-3-methylphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775406
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
[3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 80659023
(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 107983905
[3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone
CID 82890430
(2-fluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 81481180
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 43430135

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone (CID 81479115) is [3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCC(CBr)C2)c1F.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone?
The InChIKey is VDNVGWUFXOASRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-10-4-2-6-12(13(10)16)14(18)17-7-3-5-11(8-15)9-17/h2,4,6,11H,3,5,7-9H2,1H3.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone has a molecular weight of 314.20 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 81479115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).