3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine

C13H17BrFNO — CID 66352487

IUPAC3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine
SMILESCNC1CC(Oc2ccc(Br)c(F)c2)C1(C)C
InChIInChI=1S/C13H17BrFNO/c1-13(2)11(16-3)7-12(13)17-8-4-5-9(14)10(15)6-8/h4-6,11-12,16H,7H2,1-3H3
InChIKeyFDFDRUNNINYXAW-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.35
Rot. Bonds3

About 3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine

3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine (PubChem CID 66352487) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine
PubChem CID66352487
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine
SMILESCNC1CC(Oc2ccc(Br)c(F)c2)C1(C)C
InChIInChI=1S/C13H17BrFNO/c1-13(2)11(16-3)7-12(13)17-8-4-5-9(14)10(15)6-8/h4-6,11-12,16H,7H2,1-3H3
InChIKeyFDFDRUNNINYXAW-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 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 ≤ 53.35
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)-N,2,2-trimethylcyclobutan-1-amine?
The IUPAC name of 3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine (CID 66352487) is 3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine.
What is the SMILES notation for 3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine?
The canonical SMILES for 3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine is CNC1CC(Oc2ccc(Br)c(F)c2)C1(C)C.
What is the InChIKey of 3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine?
The InChIKey is FDFDRUNNINYXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-13(2)11(16-3)7-12(13)17-8-4-5-9(14)10(15)6-8/h4-6,11-12,16H,7H2,1-3H3.
What are the key properties of 3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine?
3-(4-bromo-3-fluorophenoxy)-N,2,2-trimethylcyclobutan-1-amine has a molecular weight of 302.19 g/mol, XLogP of 3.35, 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)-N,2,2-trimethylcyclobutan-1-amine is sourced from PubChem (CID 66352487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).