(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone

C13H14BrF2NO — CID 102962015

IUPAC(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
SMILESCC1CCN(C(=O)c2cc(F)ccc2F)CC1Br
InChIInChI=1S/C13H14BrF2NO/c1-8-4-5-17(7-11(8)14)13(18)10-6-9(15)2-3-12(10)16/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyCQFFTUQAQJZHBT-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.21
Rot. Bonds1

About (3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone

(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone (PubChem CID 102962015) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is (3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
PubChem CID102962015
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
SMILESCC1CCN(C(=O)c2cc(F)ccc2F)CC1Br
InChIInChI=1S/C13H14BrF2NO/c1-8-4-5-17(7-11(8)14)13(18)10-6-9(15)2-3-12(10)16/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyCQFFTUQAQJZHBT-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.21
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-chloro-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102961379
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046
1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 102962097
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302
(3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone
CID 102961974
(3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 80677225
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374
(2-bromo-4-fluorophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871773
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527
(5-bromo-2-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678705

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone?
The IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone (CID 102962015) is (3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone.
What is the SMILES notation for (3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone?
The canonical SMILES for (3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone is CC1CCN(C(=O)c2cc(F)ccc2F)CC1Br.
What is the InChIKey of (3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone?
The InChIKey is CQFFTUQAQJZHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c1-8-4-5-17(7-11(8)14)13(18)10-6-9(15)2-3-12(10)16/h2-3,6,8,11H,4-5,7H2,1H3.
What are the key properties of (3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone?
(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone has a molecular weight of 318.16 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone is sourced from PubChem (CID 102962015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).