3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine

C16H23BrFNO2 — CID 107943309

IUPAC3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine
SMILESCCCNC1CC(Oc2ccc(F)cc2Br)C1OCCC
InChIInChI=1S/C16H23BrFNO2/c1-3-7-19-13-10-15(16(13)20-8-4-2)21-14-6-5-11(18)9-12(14)17/h5-6,9,13,15-16,19H,3-4,7-8,10H2,1-2H3
InChIKeyPPYZFSGXGGQRIG-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.90
Rot. Bonds8

About 3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine

3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine (PubChem CID 107943309) has the molecular formula C16H23BrFNO2 and a molecular weight of 360.27 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine
PubChem CID107943309
Molecular FormulaC16H23BrFNO2
Molecular Weight360.27 g/mol
Exact Mass359.09
IUPAC Name3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine
SMILESCCCNC1CC(Oc2ccc(F)cc2Br)C1OCCC
InChIInChI=1S/C16H23BrFNO2/c1-3-7-19-13-10-15(16(13)20-8-4-2)21-14-6-5-11(18)9-12(14)17/h5-6,9,13,15-16,19H,3-4,7-8,10H2,1-2H3
InChIKeyPPYZFSGXGGQRIG-UHFFFAOYSA-N
XLogP3.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine?
The IUPAC name of 3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine (CID 107943309) is 3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine?
The canonical SMILES for 3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine is CCCNC1CC(Oc2ccc(F)cc2Br)C1OCCC.
What is the InChIKey of 3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine?
The InChIKey is PPYZFSGXGGQRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO2/c1-3-7-19-13-10-15(16(13)20-8-4-2)21-14-6-5-11(18)9-12(14)17/h5-6,9,13,15-16,19H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine?
3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine has a molecular weight of 360.27 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine is sourced from PubChem (CID 107943309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).