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

C12H13BrF3NOS — CID 79929076

IUPAC(5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(C(F)(F)F)C2)sc1Br
InChIInChI=1S/C12H13BrF3NOS/c1-7-5-9(19-10(7)13)11(18)17-4-2-3-8(6-17)12(14,15)16/h5,8H,2-4,6H2,1H3
InChIKeyFMGMYIDGQIZXBC-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.23
Rot. Bonds1

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

(5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 79929076) has the molecular formula C12H13BrF3NOS and a molecular weight of 356.21 g/mol. Its IUPAC name is (5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID79929076
Molecular FormulaC12H13BrF3NOS
Molecular Weight356.21 g/mol
Exact Mass354.99
IUPAC Name(5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(C(F)(F)F)C2)sc1Br
InChIInChI=1S/C12H13BrF3NOS/c1-7-5-9(19-10(7)13)11(18)17-4-2-3-8(6-17)12(14,15)16/h5,8H,2-4,6H2,1H3
InChIKeyFMGMYIDGQIZXBC-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 79929076) is (5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCCC(C(F)(F)F)C2)sc1Br.
What is the InChIKey of (5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is FMGMYIDGQIZXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NOS/c1-7-5-9(19-10(7)13)11(18)17-4-2-3-8(6-17)12(14,15)16/h5,8H,2-4,6H2,1H3.
What are the key properties of (5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
(5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 356.21 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methylthiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 79929076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).