3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine

C12H15BrFNO2 — CID 113440006

IUPAC3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine
SMILESCCOC1C(N)CC1Oc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-2-16-12-9(15)6-11(12)17-10-4-3-7(13)5-8(10)14/h3-5,9,11-12H,2,6,15H2,1H3
InChIKeyYFFJPAMONMNLFJ-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.47
Rot. Bonds4

About 3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine

3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine (PubChem CID 113440006) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine
PubChem CID113440006
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine
SMILESCCOC1C(N)CC1Oc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-2-16-12-9(15)6-11(12)17-10-4-3-7(13)5-8(10)14/h3-5,9,11-12H,2,6,15H2,1H3
InChIKeyYFFJPAMONMNLFJ-UHFFFAOYSA-N
XLogP2.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine?
The IUPAC name of 3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine (CID 113440006) is 3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine.
What is the SMILES notation for 3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine?
The canonical SMILES for 3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine is CCOC1C(N)CC1Oc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine?
The InChIKey is YFFJPAMONMNLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-2-16-12-9(15)6-11(12)17-10-4-3-7(13)5-8(10)14/h3-5,9,11-12H,2,6,15H2,1H3.
What are the key properties of 3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine?
3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine has a molecular weight of 304.16 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine is sourced from PubChem (CID 113440006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).