1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine

C16H17BrFNO — CID 63941562

IUPAC1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Oc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H17BrFNO/c1-2-13(19)8-11-4-3-5-14(9-11)20-16-7-6-12(18)10-15(16)17/h3-7,9-10,13H,2,8,19H2,1H3
InChIKeyNKDGDIQBMCATDF-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.66
Rot. Bonds5

About 1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine

1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine (PubChem CID 63941562) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine
PubChem CID63941562
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Oc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H17BrFNO/c1-2-13(19)8-11-4-3-5-14(9-11)20-16-7-6-12(18)10-15(16)17/h3-7,9-10,13H,2,8,19H2,1H3
InChIKeyNKDGDIQBMCATDF-UHFFFAOYSA-N
XLogP4.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine (CID 63941562) is 1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine is CCC(N)Cc1cccc(Oc2ccc(F)cc2Br)c1.
What is the InChIKey of 1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine?
The InChIKey is NKDGDIQBMCATDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-13(19)8-11-4-3-5-14(9-11)20-16-7-6-12(18)10-15(16)17/h3-7,9-10,13H,2,8,19H2,1H3.
What are the key properties of 1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine?
1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine has a molecular weight of 338.22 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-fluorophenoxy)phenyl]butan-2-amine is sourced from PubChem (CID 63941562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).