(6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone

C12H12BrF3N2O — CID 66462579

IUPAC(6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)nc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H12BrF3N2O/c13-10-2-1-8(7-17-10)11(19)18-5-3-9(4-6-18)12(14,15)16/h1-2,7,9H,3-6H2
InChIKeyIFROERHYNXHJRE-UHFFFAOYSA-N
MW337.14 g/mol
LogP3.26
Rot. Bonds1

About (6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone

(6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 66462579) has the molecular formula C12H12BrF3N2O and a molecular weight of 337.14 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID66462579
Molecular FormulaC12H12BrF3N2O
Molecular Weight337.14 g/mol
Exact Mass336.01
IUPAC Name(6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)nc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H12BrF3N2O/c13-10-2-1-8(7-17-10)11(19)18-5-3-9(4-6-18)12(14,15)16/h1-2,7,9H,3-6H2
InChIKeyIFROERHYNXHJRE-UHFFFAOYSA-N
XLogP3.26
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-bromo-3-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 66462671
(6-bromo-3-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79041393
(6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
CID 66464344
6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-morpholin-4-ylmethanone
CID 160724807
2-[4-(trifluoromethyl)piperidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055905
2-[1-(6-bromopyridine-3-carbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198667
(4-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156
(6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone
CID 66464052
1,2-oxazol-5-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 171156342
(5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 168678080
(4-aminopiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119375608
(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 58073332

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 66462579) is (6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone is O=C(c1ccc(Br)nc1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of (6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is IFROERHYNXHJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O/c13-10-2-1-8(7-17-10)11(19)18-5-3-9(4-6-18)12(14,15)16/h1-2,7,9H,3-6H2.
What are the key properties of (6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone?
(6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 337.14 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 66462579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).