3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine

C14H19BrFNO2 — CID 104676686

IUPAC3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine
SMILESCCNC1CC(Oc2ccc(F)c(Br)c2)C1OCC
InChIInChI=1S/C14H19BrFNO2/c1-3-17-12-8-13(14(12)18-4-2)19-9-5-6-11(16)10(15)7-9/h5-7,12-14,17H,3-4,8H2,1-2H3
InChIKeyKSMQRCFZGODTIH-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.12
Rot. Bonds6

About 3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine

3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine (PubChem CID 104676686) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine
PubChem CID104676686
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Name3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine
SMILESCCNC1CC(Oc2ccc(F)c(Br)c2)C1OCC
InChIInChI=1S/C14H19BrFNO2/c1-3-17-12-8-13(14(12)18-4-2)19-9-5-6-11(16)10(15)7-9/h5-7,12-14,17H,3-4,8H2,1-2H3
InChIKeyKSMQRCFZGODTIH-UHFFFAOYSA-N
XLogP3.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine?
The IUPAC name of 3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine (CID 104676686) is 3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine.
What is the SMILES notation for 3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine?
The canonical SMILES for 3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine is CCNC1CC(Oc2ccc(F)c(Br)c2)C1OCC.
What is the InChIKey of 3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine?
The InChIKey is KSMQRCFZGODTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-3-17-12-8-13(14(12)18-4-2)19-9-5-6-11(16)10(15)7-9/h5-7,12-14,17H,3-4,8H2,1-2H3.
What are the key properties of 3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine?
3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine has a molecular weight of 332.21 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine is sourced from PubChem (CID 104676686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).