3-(2-bromo-1,2,2-trifluoroethyl)piperidine

C7H11BrF3N — CID 107140632

IUPAC3-(2-bromo-1,2,2-trifluoroethyl)piperidine
SMILESFC(C1CCCNC1)C(F)(F)Br
InChIInChI=1S/C7H11BrF3N/c8-7(10,11)6(9)5-2-1-3-12-4-5/h5-6,12H,1-4H2
InChIKeyXWVOTDKBUJQUMX-UHFFFAOYSA-N
MW246.07 g/mol
LogP2.31
Rot. Bonds2

About 3-(2-bromo-1,2,2-trifluoroethyl)piperidine

3-(2-bromo-1,2,2-trifluoroethyl)piperidine (PubChem CID 107140632) has the molecular formula C7H11BrF3N and a molecular weight of 246.07 g/mol. Its IUPAC name is 3-(2-bromo-1,2,2-trifluoroethyl)piperidine.

Molecular Properties

Compound Name3-(2-bromo-1,2,2-trifluoroethyl)piperidine
PubChem CID107140632
Molecular FormulaC7H11BrF3N
Molecular Weight246.07 g/mol
Exact Mass245.00
IUPAC Name3-(2-bromo-1,2,2-trifluoroethyl)piperidine
SMILESFC(C1CCCNC1)C(F)(F)Br
InChIInChI=1S/C7H11BrF3N/c8-7(10,11)6(9)5-2-1-3-12-4-5/h5-6,12H,1-4H2
InChIKeyXWVOTDKBUJQUMX-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.07
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(1S)-1-fluoroethyl]piperidine
CID 124547553
3-[cyclobutyl(fluoro)methyl]piperidine;hydrochloride
CID 115058477
piperidin-3-ylmethanediol
CID 5231808
3-[(4-tert-butylphenyl)-fluoromethyl]piperidine
CID 112565434
2,2,2-trifluoro-1-piperidin-3-ylethanesulfonamide
CID 168791227
5,5,5-trifluoro-1-piperidin-3-ylpentan-1-ol
CID 115515680
3-[fluoro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine
CID 107290834
(3R)-3-[bis(4-fluorophenyl)methyl]piperidine
CID 166747896
3-[(3-bromothiophen-2-yl)-fluoromethyl]piperidine
CID 112565383
3-[fluoro(piperidin-3-yl)methyl]-4-(trifluoromethyl)pyridine
CID 102709283
2,2-dimethyl-1-piperidin-3-ylpropan-1-amine
CID 116935763
cyclopentyl(piperidin-3-yl)methanol
CID 80560291

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-1,2,2-trifluoroethyl)piperidine?
The IUPAC name of 3-(2-bromo-1,2,2-trifluoroethyl)piperidine (CID 107140632) is 3-(2-bromo-1,2,2-trifluoroethyl)piperidine.
What is the SMILES notation for 3-(2-bromo-1,2,2-trifluoroethyl)piperidine?
The canonical SMILES for 3-(2-bromo-1,2,2-trifluoroethyl)piperidine is FC(C1CCCNC1)C(F)(F)Br.
What is the InChIKey of 3-(2-bromo-1,2,2-trifluoroethyl)piperidine?
The InChIKey is XWVOTDKBUJQUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF3N/c8-7(10,11)6(9)5-2-1-3-12-4-5/h5-6,12H,1-4H2.
What are the key properties of 3-(2-bromo-1,2,2-trifluoroethyl)piperidine?
3-(2-bromo-1,2,2-trifluoroethyl)piperidine has a molecular weight of 246.07 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-1,2,2-trifluoroethyl)piperidine is sourced from PubChem (CID 107140632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).