(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone

C13H14Br2FNO — CID 107956609

IUPAC(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1F)N1CCCC(CBr)C1
InChIInChI=1S/C13H14Br2FNO/c14-7-9-3-2-6-17(8-9)13(18)10-4-1-5-11(15)12(10)16/h1,4-5,9H,2-3,6-8H2
InChIKeyBABMEUFDUYMKED-UHFFFAOYSA-N
MW379.07 g/mol
LogP3.84
Rot. Bonds2

About (3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone

(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone (PubChem CID 107956609) has the molecular formula C13H14Br2FNO and a molecular weight of 379.07 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
PubChem CID107956609
Molecular FormulaC13H14Br2FNO
Molecular Weight379.07 g/mol
Exact Mass376.94
IUPAC Name(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1F)N1CCCC(CBr)C1
InChIInChI=1S/C13H14Br2FNO/c14-7-9-3-2-6-17(8-9)13(18)10-4-1-5-11(15)12(10)16/h1,4-5,9H,2-3,6-8H2
InChIKeyBABMEUFDUYMKED-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.07
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479115
(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 107949380
[3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 80659023
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81478415
[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830750
(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106544432
(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 106544396
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
CID 106548126
[3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone
CID 107526191
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 80667822
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
[3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 80660398

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone (CID 107956609) is (3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone is O=C(c1cccc(Br)c1F)N1CCCC(CBr)C1.
What is the InChIKey of (3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone?
The InChIKey is BABMEUFDUYMKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2FNO/c14-7-9-3-2-6-17(8-9)13(18)10-4-1-5-11(15)12(10)16/h1,4-5,9H,2-3,6-8H2.
What are the key properties of (3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone?
(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone has a molecular weight of 379.07 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 107956609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).