3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine

C13H17BrFNO — CID 66350302

IUPAC3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
SMILESCCC1(C)C(N)CC1Oc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO/c1-3-13(2)11(16)7-12(13)17-8-4-5-9(14)10(15)6-8/h4-6,11-12H,3,7,16H2,1-2H3
InChIKeyDOWOHXRLWLZSSW-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.48
Rot. Bonds3

About 3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine

3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine (PubChem CID 66350302) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
PubChem CID66350302
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
SMILESCCC1(C)C(N)CC1Oc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO/c1-3-13(2)11(16)7-12(13)17-8-4-5-9(14)10(15)6-8/h4-6,11-12H,3,7,16H2,1-2H3
InChIKeyDOWOHXRLWLZSSW-UHFFFAOYSA-N
XLogP3.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine?
The IUPAC name of 3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine (CID 66350302) is 3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine.
What is the SMILES notation for 3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine?
The canonical SMILES for 3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine is CCC1(C)C(N)CC1Oc1ccc(Br)c(F)c1.
What is the InChIKey of 3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine?
The InChIKey is DOWOHXRLWLZSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-3-13(2)11(16)7-12(13)17-8-4-5-9(14)10(15)6-8/h4-6,11-12H,3,7,16H2,1-2H3.
What are the key properties of 3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine?
3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine has a molecular weight of 302.19 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine is sourced from PubChem (CID 66350302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).