1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine

C11H19BrF3NO — CID 64758748

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine
SMILESCCCOC1CCCN(CC(Br)C(F)(F)F)C1
InChIInChI=1S/C11H19BrF3NO/c1-2-6-17-9-4-3-5-16(7-9)8-10(12)11(13,14)15/h9-10H,2-8H2,1H3
InChIKeyNNPUSGQGOHLTQU-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.20
Rot. Bonds5

About 1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine

1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine (PubChem CID 64758748) has the molecular formula C11H19BrF3NO and a molecular weight of 318.18 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine
PubChem CID64758748
Molecular FormulaC11H19BrF3NO
Molecular Weight318.18 g/mol
Exact Mass317.06
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine
SMILESCCCOC1CCCN(CC(Br)C(F)(F)F)C1
InChIInChI=1S/C11H19BrF3NO/c1-2-6-17-9-4-3-5-16(7-9)8-10(12)11(13,14)15/h9-10H,2-8H2,1H3
InChIKeyNNPUSGQGOHLTQU-UHFFFAOYSA-N
XLogP3.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine (CID 64758748) is 1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine is CCCOC1CCCN(CC(Br)C(F)(F)F)C1.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine?
The InChIKey is NNPUSGQGOHLTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO/c1-2-6-17-9-4-3-5-16(7-9)8-10(12)11(13,14)15/h9-10H,2-8H2,1H3.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine?
1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine has a molecular weight of 318.18 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)-3-propoxypiperidine is sourced from PubChem (CID 64758748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).