(3S)-3-bromo-1-(trifluoromethyl)piperidine

C6H9BrF3N — CID 71648835

IUPAC(3S)-3-bromo-1-(trifluoromethyl)piperidine
SMILESFC(F)(F)N1CCC[C@H](Br)C1
InChIInChI=1S/C6H9BrF3N/c7-5-2-1-3-11(4-5)6(8,9)10/h5H,1-4H2/t5-/m0/s1
InChIKeyDCWTUCXSIUESOH-YFKPBYRVSA-N
MW232.04 g/mol
LogP2.37
Rot. Bonds

About (3S)-3-bromo-1-(trifluoromethyl)piperidine

(3S)-3-bromo-1-(trifluoromethyl)piperidine (PubChem CID 71648835) has the molecular formula C6H9BrF3N and a molecular weight of 232.04 g/mol. Its IUPAC name is (3S)-3-bromo-1-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(3S)-3-bromo-1-(trifluoromethyl)piperidine
PubChem CID71648835
Molecular FormulaC6H9BrF3N
Molecular Weight232.04 g/mol
Exact Mass230.99
IUPAC Name(3S)-3-bromo-1-(trifluoromethyl)piperidine
SMILESFC(F)(F)N1CCC[C@H](Br)C1
InChIInChI=1S/C6H9BrF3N/c7-5-2-1-3-11(4-5)6(8,9)10/h5H,1-4H2/t5-/m0/s1
InChIKeyDCWTUCXSIUESOH-YFKPBYRVSA-N
XLogP2.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-1-(trifluoromethyl)piperidine?
The IUPAC name of (3S)-3-bromo-1-(trifluoromethyl)piperidine (CID 71648835) is (3S)-3-bromo-1-(trifluoromethyl)piperidine.
What is the SMILES notation for (3S)-3-bromo-1-(trifluoromethyl)piperidine?
The canonical SMILES for (3S)-3-bromo-1-(trifluoromethyl)piperidine is FC(F)(F)N1CCC[C@H](Br)C1.
What is the InChIKey of (3S)-3-bromo-1-(trifluoromethyl)piperidine?
The InChIKey is DCWTUCXSIUESOH-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9BrF3N/c7-5-2-1-3-11(4-5)6(8,9)10/h5H,1-4H2/t5-/m0/s1.
What are the key properties of (3S)-3-bromo-1-(trifluoromethyl)piperidine?
(3S)-3-bromo-1-(trifluoromethyl)piperidine has a molecular weight of 232.04 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-1-(trifluoromethyl)piperidine is sourced from PubChem (CID 71648835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).