1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide

C12H15BrF3N — CID 159675802

IUPAC1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide
SMILESFC(F)(F)c1cccc([NH+]2CCCCC2)c1.[Br-]
InChIInChI=1S/C12H14F3N.BrH/c13-12(14,15)10-5-4-6-11(9-10)16-7-2-1-3-8-16;/h4-6,9H,1-3,7-8H2;1H
InChIKeyMUOUGJAAMFHQKZ-UHFFFAOYSA-N
MW310.16 g/mol
LogP-0.59
Rot. Bonds1

About 1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide

1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide (PubChem CID 159675802) has the molecular formula C12H15BrF3N and a molecular weight of 310.16 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide
PubChem CID159675802
Molecular FormulaC12H15BrF3N
Molecular Weight310.16 g/mol
Exact Mass309.03
IUPAC Name1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide
SMILESFC(F)(F)c1cccc([NH+]2CCCCC2)c1.[Br-]
InChIInChI=1S/C12H14F3N.BrH/c13-12(14,15)10-5-4-6-11(9-10)16-7-2-1-3-8-16;/h4-6,9H,1-3,7-8H2;1H
InChIKeyMUOUGJAAMFHQKZ-UHFFFAOYSA-N
XLogP-0.59
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide (CID 159675802) is 1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide is FC(F)(F)c1cccc([NH+]2CCCCC2)c1.[Br-].
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide?
The InChIKey is MUOUGJAAMFHQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N.BrH/c13-12(14,15)10-5-4-6-11(9-10)16-7-2-1-3-8-16;/h4-6,9H,1-3,7-8H2;1H.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide?
1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide has a molecular weight of 310.16 g/mol, XLogP of -0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]piperidin-1-ium bromide is sourced from PubChem (CID 159675802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).