1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine

C16H17BrFNO — CID 114677108

IUPAC1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1Oc1cc(Br)ccc1F
InChIInChI=1S/C16H17BrFNO/c1-2-13(19)9-11-5-3-4-6-15(11)20-16-10-12(17)7-8-14(16)18/h3-8,10,13H,2,9,19H2,1H3
InChIKeyIZBFIEHGVWVHIU-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.66
Rot. Bonds5

About 1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine

1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine (PubChem CID 114677108) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine
PubChem CID114677108
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1Oc1cc(Br)ccc1F
InChIInChI=1S/C16H17BrFNO/c1-2-13(19)9-11-5-3-4-6-15(11)20-16-10-12(17)7-8-14(16)18/h3-8,10,13H,2,9,19H2,1H3
InChIKeyIZBFIEHGVWVHIU-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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Related Compounds

1-[2-(4-bromo-2-fluorophenoxy)phenyl]butan-2-amine
CID 63815769
1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine
CID 114677110
1-[4-bromo-2-(5-bromo-2-fluorophenoxy)phenyl]propan-2-amine
CID 114677140
1-[2-(2-fluoro-3-methylphenoxy)phenyl]butan-2-amine
CID 107661732
1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine
CID 63802120
1-[2-(4-bromophenoxy)-5-fluorophenyl]butan-2-amine
CID 63802588
1-[4-chloro-2-(2-ethylphenoxy)phenyl]butan-2-amine
CID 114863092
1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine
CID 107661682
1-(2-phenoxyphenyl)butan-2-amine
CID 63803280
1-(4-bromo-2-fluorophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 62602156
1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
CID 114863168
1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride
CID 170889352

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine (CID 114677108) is 1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine is CCC(N)Cc1ccccc1Oc1cc(Br)ccc1F.
What is the InChIKey of 1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine?
The InChIKey is IZBFIEHGVWVHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-13(19)9-11-5-3-4-6-15(11)20-16-10-12(17)7-8-14(16)18/h3-8,10,13H,2,9,19H2,1H3.
What are the key properties of 1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine?
1-[2-(5-bromo-2-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-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine is sourced from PubChem (CID 114677108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).