1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine

C16H16BrClFNO — CID 114671911

IUPAC1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine
SMILESCCC(N)C(Oc1cc(Br)ccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C16H16BrClFNO/c1-2-14(20)16(10-3-6-12(18)7-4-10)21-15-9-11(17)5-8-13(15)19/h3-9,14,16H,2,20H2,1H3
InChIKeyGKKHXTJVYXICLK-UHFFFAOYSA-N
MW372.67 g/mol
LogP5.10
Rot. Bonds5

About 1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine

1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine (PubChem CID 114671911) has the molecular formula C16H16BrClFNO and a molecular weight of 372.67 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine
PubChem CID114671911
Molecular FormulaC16H16BrClFNO
Molecular Weight372.67 g/mol
Exact Mass371.01
IUPAC Name1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine
SMILESCCC(N)C(Oc1cc(Br)ccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C16H16BrClFNO/c1-2-14(20)16(10-3-6-12(18)7-4-10)21-15-9-11(17)5-8-13(15)19/h3-9,14,16H,2,20H2,1H3
InChIKeyGKKHXTJVYXICLK-UHFFFAOYSA-N
XLogP5.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-5-methylphenoxy)-1-(4-methylphenyl)butan-2-amine
CID 64855572
1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine
CID 64856145
1-(2-chloro-4-methylphenoxy)-1-(4-chlorophenyl)butan-2-amine
CID 63459961
1-(5-bromo-2-methylphenoxy)-1-(3-chlorophenyl)butan-2-amine
CID 107283412
1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine
CID 62784834
1-(3-bromophenyl)-1-(4-chloro-2-methylphenoxy)butan-2-amine
CID 63458623
1-(5-bromo-2-fluorophenoxy)-1-pyridin-4-ylpropan-2-amine
CID 114671825
1-(3-bromophenyl)-1-(2,3-difluorophenoxy)butan-2-amine
CID 63038140
1-(4-bromothiophen-2-yl)-1-(2,5-difluorophenoxy)butan-2-amine
CID 63268698
1-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)butan-2-amine
CID 63460868
ethyl 2-(5-bromo-2-fluorophenoxy)butanoate
CID 114671561
1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine
CID 81313632

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine?
The IUPAC name of 1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine (CID 114671911) is 1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine?
The canonical SMILES for 1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine is CCC(N)C(Oc1cc(Br)ccc1F)c1ccc(Cl)cc1.
What is the InChIKey of 1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine?
The InChIKey is GKKHXTJVYXICLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNO/c1-2-14(20)16(10-3-6-12(18)7-4-10)21-15-9-11(17)5-8-13(15)19/h3-9,14,16H,2,20H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine?
1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine has a molecular weight of 372.67 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine is sourced from PubChem (CID 114671911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).