3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine

C16H21F2NO — CID 66357541

IUPAC3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2ccc(F)cc2F)C12CCCC2
InChIInChI=1S/C16H21F2NO/c1-2-19-14-10-15(16(14)7-3-4-8-16)20-13-6-5-11(17)9-12(13)18/h5-6,9,14-15,19H,2-4,7-8,10H2,1H3
InChIKeyPPTLOTMCOMBUTH-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.65
Rot. Bonds4

About 3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine

3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine (PubChem CID 66357541) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
PubChem CID66357541
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2ccc(F)cc2F)C12CCCC2
InChIInChI=1S/C16H21F2NO/c1-2-19-14-10-15(16(14)7-3-4-8-16)20-13-6-5-11(17)9-12(13)18/h5-6,9,14-15,19H,2-4,7-8,10H2,1H3
InChIKeyPPTLOTMCOMBUTH-UHFFFAOYSA-N
XLogP3.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
The IUPAC name of 3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine (CID 66357541) is 3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
The canonical SMILES for 3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine is CCNC1CC(Oc2ccc(F)cc2F)C12CCCC2.
What is the InChIKey of 3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
The InChIKey is PPTLOTMCOMBUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-2-19-14-10-15(16(14)7-3-4-8-16)20-13-6-5-11(17)9-12(13)18/h5-6,9,14-15,19H,2-4,7-8,10H2,1H3.
What are the key properties of 3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine has a molecular weight of 281.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine is sourced from PubChem (CID 66357541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).