(5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone

C13H14BrF3N2O — CID 168678080

IUPAC(5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1ncc(Br)cc1C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H14BrF3N2O/c1-8-11(6-10(14)7-18-8)12(20)19-4-2-9(3-5-19)13(15,16)17/h6-7,9H,2-5H2,1H3
InChIKeyFAVGWWTZGDICBQ-UHFFFAOYSA-N
MW351.17 g/mol
LogP3.57
Rot. Bonds1

About (5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone

(5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 168678080) has the molecular formula C13H14BrF3N2O and a molecular weight of 351.17 g/mol. Its IUPAC name is (5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID168678080
Molecular FormulaC13H14BrF3N2O
Molecular Weight351.17 g/mol
Exact Mass350.02
IUPAC Name(5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1ncc(Br)cc1C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H14BrF3N2O/c1-8-11(6-10(14)7-18-8)12(20)19-4-2-9(3-5-19)13(15,16)17/h6-7,9H,2-5H2,1H3
InChIKeyFAVGWWTZGDICBQ-UHFFFAOYSA-N
XLogP3.57
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 168678080) is (5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone is Cc1ncc(Br)cc1C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of (5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is FAVGWWTZGDICBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O/c1-8-11(6-10(14)7-18-8)12(20)19-4-2-9(3-5-19)13(15,16)17/h6-7,9H,2-5H2,1H3.
What are the key properties of (5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone?
(5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 351.17 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 168678080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).