(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone

C13H14Br2FNO — CID 114020454

IUPAC(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Br)c1)N1CCCCC1CBr
InChIInChI=1S/C13H14Br2FNO/c14-8-10-3-1-2-6-17(10)13(18)9-4-5-12(16)11(15)7-9/h4-5,7,10H,1-3,6,8H2
InChIKeyARPFENGVJCFLGC-UHFFFAOYSA-N
MW379.07 g/mol
LogP3.98
Rot. Bonds2

About (3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone

(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone (PubChem CID 114020454) has the molecular formula C13H14Br2FNO and a molecular weight of 379.07 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
PubChem CID114020454
Molecular FormulaC13H14Br2FNO
Molecular Weight379.07 g/mol
Exact Mass376.94
IUPAC Name(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Br)c1)N1CCCCC1CBr
InChIInChI=1S/C13H14Br2FNO/c14-8-10-3-1-2-6-17(10)13(18)9-4-5-12(16)11(15)7-9/h4-5,7,10H,1-3,6,8H2
InChIKeyARPFENGVJCFLGC-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107956864
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80662907
(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 113354392
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639514
3-amino-N-[[1-(3-bromo-4-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578179
[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 74554951
[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022943
[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996
[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 80659471
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371
[2-(bromomethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 80659559

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone (CID 114020454) is (3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone is O=C(c1ccc(F)c(Br)c1)N1CCCCC1CBr.
What is the InChIKey of (3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone?
The InChIKey is ARPFENGVJCFLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2FNO/c14-8-10-3-1-2-6-17(10)13(18)9-4-5-12(16)11(15)7-9/h4-5,7,10H,1-3,6,8H2.
What are the key properties of (3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone?
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone has a molecular weight of 379.07 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 114020454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).