1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine

C17H19BrFNO — CID 81313632

IUPAC1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine
SMILESCCC(N)C(Oc1cc(F)cc(Br)c1)c1ccc(C)cc1
InChIInChI=1S/C17H19BrFNO/c1-3-16(20)17(12-6-4-11(2)5-7-12)21-15-9-13(18)8-14(19)10-15/h4-10,16-17H,3,20H2,1-2H3
InChIKeySHULNDSUCOKEPQ-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.75
Rot. Bonds5

About 1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine

1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine (PubChem CID 81313632) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine
PubChem CID81313632
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine
SMILESCCC(N)C(Oc1cc(F)cc(Br)c1)c1ccc(C)cc1
InChIInChI=1S/C17H19BrFNO/c1-3-16(20)17(12-6-4-11(2)5-7-12)21-15-9-13(18)8-14(19)10-15/h4-10,16-17H,3,20H2,1-2H3
InChIKeySHULNDSUCOKEPQ-UHFFFAOYSA-N
XLogP4.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine?
The IUPAC name of 1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine (CID 81313632) is 1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine is CCC(N)C(Oc1cc(F)cc(Br)c1)c1ccc(C)cc1.
What is the InChIKey of 1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine?
The InChIKey is SHULNDSUCOKEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-16(20)17(12-6-4-11(2)5-7-12)21-15-9-13(18)8-14(19)10-15/h4-10,16-17H,3,20H2,1-2H3.
What are the key properties of 1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine?
1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine has a molecular weight of 352.25 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenoxy)-1-(4-methylphenyl)butan-2-amine is sourced from PubChem (CID 81313632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).