3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine

C16H21BrFNO — CID 66359577

IUPAC3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2ccc(F)cc2Br)C12CCCC2
InChIInChI=1S/C16H21BrFNO/c1-2-19-14-10-15(16(14)7-3-4-8-16)20-13-6-5-11(18)9-12(13)17/h5-6,9,14-15,19H,2-4,7-8,10H2,1H3
InChIKeyDBOBRFPCXUYQPH-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.28
Rot. Bonds4

About 3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine

3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine (PubChem CID 66359577) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
PubChem CID66359577
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2ccc(F)cc2Br)C12CCCC2
InChIInChI=1S/C16H21BrFNO/c1-2-19-14-10-15(16(14)7-3-4-8-16)20-13-6-5-11(18)9-12(13)17/h5-6,9,14-15,19H,2-4,7-8,10H2,1H3
InChIKeyDBOBRFPCXUYQPH-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 66357541
3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine
CID 66357153
3-(5-bromo-2-fluorophenoxy)-N-ethylspiro[3.5]nonan-1-amine
CID 114677226
3-(3-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 83238202
N-ethyl-3-(2-fluorophenoxy)spiro[3.6]decan-1-amine
CID 66357502
3-(4-bromo-2-methylphenoxy)-N-ethylspiro[3.5]nonan-1-amine
CID 66350264
3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine
CID 66352926
N-ethyl-3-(3-fluorophenoxy)spiro[3.6]decan-1-amine
CID 66357329
3-(3-bromo-5-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 81325638
3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 107662308
N-ethyl-3-(2-fluoro-3-methylphenoxy)spiro[3.5]nonan-1-amine
CID 107662355
3-(2-chloro-4-fluorophenoxy)-N-propylspiro[3.4]octan-1-amine
CID 66351321

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
The IUPAC name of 3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine (CID 66359577) is 3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
The canonical SMILES for 3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine is CCNC1CC(Oc2ccc(F)cc2Br)C12CCCC2.
What is the InChIKey of 3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
The InChIKey is DBOBRFPCXUYQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-2-19-14-10-15(16(14)7-3-4-8-16)20-13-6-5-11(18)9-12(13)17/h5-6,9,14-15,19H,2-4,7-8,10H2,1H3.
What are the key properties of 3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine has a molecular weight of 342.25 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine is sourced from PubChem (CID 66359577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).