3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine

C16H21BrFNO — CID 114677220

IUPAC3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine
SMILESNC1CC(Oc2cc(Br)ccc2F)C12CCCCCC2
InChIInChI=1S/C16H21BrFNO/c17-11-5-6-12(18)13(9-11)20-15-10-14(19)16(15)7-3-1-2-4-8-16/h5-6,9,14-15H,1-4,7-8,10,19H2
InChIKeyNYOWRFDCEQKBOS-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.41
Rot. Bonds2

About 3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine

3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine (PubChem CID 114677220) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine
PubChem CID114677220
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine
SMILESNC1CC(Oc2cc(Br)ccc2F)C12CCCCCC2
InChIInChI=1S/C16H21BrFNO/c17-11-5-6-12(18)13(9-11)20-15-10-14(19)16(15)7-3-1-2-4-8-16/h5-6,9,14-15H,1-4,7-8,10,19H2
InChIKeyNYOWRFDCEQKBOS-UHFFFAOYSA-N
XLogP4.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine?
The IUPAC name of 3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine (CID 114677220) is 3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine.
What is the SMILES notation for 3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine?
The canonical SMILES for 3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine is NC1CC(Oc2cc(Br)ccc2F)C12CCCCCC2.
What is the InChIKey of 3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine?
The InChIKey is NYOWRFDCEQKBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c17-11-5-6-12(18)13(9-11)20-15-10-14(19)16(15)7-3-1-2-4-8-16/h5-6,9,14-15H,1-4,7-8,10,19H2.
What are the key properties of 3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine?
3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine has a molecular weight of 342.25 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine is sourced from PubChem (CID 114677220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).