3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine

C14H17BrFNO — CID 66352935

IUPAC3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine
SMILESNC1CC(Oc2ccc(Br)c(F)c2)C12CCCC2
InChIInChI=1S/C14H17BrFNO/c15-10-4-3-9(7-11(10)16)18-13-8-12(17)14(13)5-1-2-6-14/h3-4,7,12-13H,1-2,5-6,8,17H2
InChIKeyKTKXTAMQZLIRAL-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.63
Rot. Bonds2

About 3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine

3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine (PubChem CID 66352935) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine
PubChem CID66352935
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine
SMILESNC1CC(Oc2ccc(Br)c(F)c2)C12CCCC2
InChIInChI=1S/C14H17BrFNO/c15-10-4-3-9(7-11(10)16)18-13-8-12(17)14(13)5-1-2-6-14/h3-4,7,12-13H,1-2,5-6,8,17H2
InChIKeyKTKXTAMQZLIRAL-UHFFFAOYSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine?
The IUPAC name of 3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine (CID 66352935) is 3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine?
The canonical SMILES for 3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine is NC1CC(Oc2ccc(Br)c(F)c2)C12CCCC2.
What is the InChIKey of 3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine?
The InChIKey is KTKXTAMQZLIRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c15-10-4-3-9(7-11(10)16)18-13-8-12(17)14(13)5-1-2-6-14/h3-4,7,12-13H,1-2,5-6,8,17H2.
What are the key properties of 3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine?
3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine has a molecular weight of 314.20 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenoxy)spiro[3.4]octan-1-amine is sourced from PubChem (CID 66352935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).