5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one

C11H17BrF3NO — CID 107909095

IUPAC5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one
SMILESO=C(CCCCBr)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H17BrF3NO/c12-6-2-1-5-10(17)16-7-3-4-9(8-16)11(13,14)15/h9H,1-8H2
InChIKeyVLQLHMFPWIPNLG-UHFFFAOYSA-N
MW316.16 g/mol
LogP3.35
Rot. Bonds4

About 5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one

5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one (PubChem CID 107909095) has the molecular formula C11H17BrF3NO and a molecular weight of 316.16 g/mol. Its IUPAC name is 5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one
PubChem CID107909095
Molecular FormulaC11H17BrF3NO
Molecular Weight316.16 g/mol
Exact Mass315.04
IUPAC Name5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one
SMILESO=C(CCCCBr)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H17BrF3NO/c12-6-2-1-5-10(17)16-7-3-4-9(8-16)11(13,14)15/h9H,1-8H2
InChIKeyVLQLHMFPWIPNLG-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one?
The IUPAC name of 5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one (CID 107909095) is 5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one is O=C(CCCCBr)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one?
The InChIKey is VLQLHMFPWIPNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF3NO/c12-6-2-1-5-10(17)16-7-3-4-9(8-16)11(13,14)15/h9H,1-8H2.
What are the key properties of 5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one?
5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one has a molecular weight of 316.16 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 107909095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).