5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine

C12H14BrF3N2 — CID 170765159

IUPAC5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine
SMILESCC(c1ccc(Br)cn1)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C12H14BrF3N2/c1-8(11-3-2-10(13)6-17-11)18-5-4-9(7-18)12(14,15)16/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyCOMCSDCAWFTHKY-UHFFFAOYSA-N
MW323.16 g/mol
LogP3.79
Rot. Bonds2

About 5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine

5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine (PubChem CID 170765159) has the molecular formula C12H14BrF3N2 and a molecular weight of 323.16 g/mol. Its IUPAC name is 5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine
PubChem CID170765159
Molecular FormulaC12H14BrF3N2
Molecular Weight323.16 g/mol
Exact Mass322.03
IUPAC Name5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine
SMILESCC(c1ccc(Br)cn1)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C12H14BrF3N2/c1-8(11-3-2-10(13)6-17-11)18-5-4-9(7-18)12(14,15)16/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyCOMCSDCAWFTHKY-UHFFFAOYSA-N
XLogP3.79
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine?
The IUPAC name of 5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine (CID 170765159) is 5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine.
What is the SMILES notation for 5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine?
The canonical SMILES for 5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine is CC(c1ccc(Br)cn1)N1CCC(C(F)(F)F)C1.
What is the InChIKey of 5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine?
The InChIKey is COMCSDCAWFTHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2/c1-8(11-3-2-10(13)6-17-11)18-5-4-9(7-18)12(14,15)16/h2-3,6,8-9H,4-5,7H2,1H3.
What are the key properties of 5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine?
5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine has a molecular weight of 323.16 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyridine is sourced from PubChem (CID 170765159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).