1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine

C13H17BrF3N3 — CID 106796530

IUPAC1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2ncc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H17BrF3N3/c1-18-7-9-2-4-20(5-3-9)12-11(13(15,16)17)6-10(14)8-19-12/h6,8-9,18H,2-5,7H2,1H3
InChIKeyJTBBKWVAUAYCJP-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.30
Rot. Bonds3

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

1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine (PubChem CID 106796530) has the molecular formula C13H17BrF3N3 and a molecular weight of 352.20 g/mol. Its IUPAC name is 1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine
PubChem CID106796530
Molecular FormulaC13H17BrF3N3
Molecular Weight352.20 g/mol
Exact Mass351.06
IUPAC Name1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2ncc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H17BrF3N3/c1-18-7-9-2-4-20(5-3-9)12-11(13(15,16)17)6-10(14)8-19-12/h6,8-9,18H,2-5,7H2,1H3
InChIKeyJTBBKWVAUAYCJP-UHFFFAOYSA-N
XLogP3.30
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 106796935
2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-cyclopentylacetamide
CID 171994103
5-bromo-2-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)pyridine
CID 106797048
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-ethylpiperidin-4-amine
CID 106796608
2-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine
CID 103582806
1-[5-bromo-2-(4-propylpiperidin-1-yl)-3-pyridinyl]-N-methylmethanamine
CID 55054505
8-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 106795827
1-[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63873022
N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 171326608
[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165432807
5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine
CID 106797166
5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106796587

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine (CID 106796530) is 1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine is CNCC1CCN(c2ncc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine?
The InChIKey is JTBBKWVAUAYCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N3/c1-18-7-9-2-4-20(5-3-9)12-11(13(15,16)17)6-10(14)8-19-12/h6,8-9,18H,2-5,7H2,1H3.
What are the key properties of 1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine?
1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine has a molecular weight of 352.20 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine is sourced from PubChem (CID 106796530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).