(3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone

C12H14BrFN2O — CID 102961974

IUPAC(3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone
SMILESCC1CCN(C(=O)c2ccc(F)cn2)CC1Br
InChIInChI=1S/C12H14BrFN2O/c1-8-4-5-16(7-10(8)13)12(17)11-3-2-9(14)6-15-11/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyDYEHULLDCQITAS-UHFFFAOYSA-N
MW301.16 g/mol
LogP2.47
Rot. Bonds1

About (3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone

(3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone (PubChem CID 102961974) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is (3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone
PubChem CID102961974
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name(3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone
SMILESCC1CCN(C(=O)c2ccc(F)cn2)CC1Br
InChIInChI=1S/C12H14BrFN2O/c1-8-4-5-16(7-10(8)13)12(17)11-3-2-9(14)6-15-11/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyDYEHULLDCQITAS-UHFFFAOYSA-N
XLogP2.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 102983529
[4-(1-bromoethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 106839149
(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102962015
(3-chloropiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone
CID 104643088
1-(5-fluoropyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 113435785
[4-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104643097
(3-bromo-4-methylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 164663138
1-(5-fluoropyridine-2-carbonyl)piperidine-3-carbonitrile
CID 104638536
(3-hydroxy-4-methylpiperidin-1-yl)-[5-(propylamino)-2-pyridinyl]methanone
CID 102964768
[5-(ethylamino)-2-pyridinyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964695
(5-fluoro-2-pyridinyl)-[4-(propylamino)piperidin-1-yl]methanone
CID 104637888
2-[1-(5-fluoropyridine-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116681608

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone (CID 102961974) is (3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for (3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for (3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone is CC1CCN(C(=O)c2ccc(F)cn2)CC1Br.
What is the InChIKey of (3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is DYEHULLDCQITAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c1-8-4-5-16(7-10(8)13)12(17)11-3-2-9(14)6-15-11/h2-3,6,8,10H,4-5,7H2,1H3.
What are the key properties of (3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone?
(3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 301.16 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 102961974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).