3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine

C12H15ClFNO — CID 66351585

IUPAC3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine
SMILESCCNC1CC(Oc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C12H15ClFNO/c1-2-15-8-5-10(6-8)16-9-3-4-12(14)11(13)7-9/h3-4,7-8,10,15H,2,5-6H2,1H3
InChIKeyHEMPCNHQJSJSJY-UHFFFAOYSA-N
MW243.71 g/mol
LogP3.00
Rot. Bonds4

About 3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine

3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine (PubChem CID 66351585) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine
PubChem CID66351585
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine
SMILESCCNC1CC(Oc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C12H15ClFNO/c1-2-15-8-5-10(6-8)16-9-3-4-12(14)11(13)7-9/h3-4,7-8,10,15H,2,5-6H2,1H3
InChIKeyHEMPCNHQJSJSJY-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine (CID 66351585) is 3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine is CCNC1CC(Oc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine?
The InChIKey is HEMPCNHQJSJSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-2-15-8-5-10(6-8)16-9-3-4-12(14)11(13)7-9/h3-4,7-8,10,15H,2,5-6H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine?
3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine has a molecular weight of 243.71 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine is sourced from PubChem (CID 66351585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).