8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane

C12H19BrF3N — CID 64759159

IUPAC8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane
SMILESFC(F)(F)C(Br)CN1CCC2(CCCC2)CC1
InChIInChI=1S/C12H19BrF3N/c13-10(12(14,15)16)9-17-7-5-11(6-8-17)3-1-2-4-11/h10H,1-9H2
InChIKeyPQHVMRHBTNWDKN-UHFFFAOYSA-N
MW314.19 g/mol
LogP3.97
Rot. Bonds2

About 8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane

8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane (PubChem CID 64759159) has the molecular formula C12H19BrF3N and a molecular weight of 314.19 g/mol. Its IUPAC name is 8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane
PubChem CID64759159
Molecular FormulaC12H19BrF3N
Molecular Weight314.19 g/mol
Exact Mass313.07
IUPAC Name8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane
SMILESFC(F)(F)C(Br)CN1CCC2(CCCC2)CC1
InChIInChI=1S/C12H19BrF3N/c13-10(12(14,15)16)9-17-7-5-11(6-8-17)3-1-2-4-11/h10H,1-9H2
InChIKeyPQHVMRHBTNWDKN-UHFFFAOYSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane?
The IUPAC name of 8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane (CID 64759159) is 8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane is FC(F)(F)C(Br)CN1CCC2(CCCC2)CC1.
What is the InChIKey of 8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane?
The InChIKey is PQHVMRHBTNWDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3N/c13-10(12(14,15)16)9-17-7-5-11(6-8-17)3-1-2-4-11/h10H,1-9H2.
What are the key properties of 8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane?
8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane has a molecular weight of 314.19 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromo-3,3,3-trifluoropropyl)-8-azaspiro[4.5]decane is sourced from PubChem (CID 64759159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).