3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine

C13H17ClFNO2 — CID 107943680

IUPAC3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine
SMILESCCCOC1C(N)CC1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-2-5-17-13-11(16)7-12(13)18-8-3-4-10(15)9(14)6-8/h3-4,6,11-13H,2,5,7,16H2,1H3
InChIKeyIBIATKFOUPYZTO-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.75
Rot. Bonds5

About 3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine

3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine (PubChem CID 107943680) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine
PubChem CID107943680
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine
SMILESCCCOC1C(N)CC1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-2-5-17-13-11(16)7-12(13)18-8-3-4-10(15)9(14)6-8/h3-4,6,11-13H,2,5,7,16H2,1H3
InChIKeyIBIATKFOUPYZTO-UHFFFAOYSA-N
XLogP2.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine (CID 107943680) is 3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine is CCCOC1C(N)CC1Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine?
The InChIKey is IBIATKFOUPYZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-2-5-17-13-11(16)7-12(13)18-8-3-4-10(15)9(14)6-8/h3-4,6,11-13H,2,5,7,16H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine?
3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine has a molecular weight of 273.73 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenoxy)-2-propoxycyclobutan-1-amine is sourced from PubChem (CID 107943680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).