1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine

C16H16BrF2NO — CID 107101984

IUPAC1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine
SMILESCc1cc(CC(C)N)ccc1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C16H16BrF2NO/c1-9-5-11(6-10(2)20)3-4-14(9)21-15-8-12(17)7-13(18)16(15)19/h3-5,7-8,10H,6,20H2,1-2H3
InChIKeyFIKINPIYWGJPIR-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.72
Rot. Bonds4

About 1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine

1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine (PubChem CID 107101984) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine
PubChem CID107101984
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine
SMILESCc1cc(CC(C)N)ccc1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C16H16BrF2NO/c1-9-5-11(6-10(2)20)3-4-14(9)21-15-8-12(17)7-13(18)16(15)19/h3-5,7-8,10H,6,20H2,1-2H3
InChIKeyFIKINPIYWGJPIR-UHFFFAOYSA-N
XLogP4.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine
CID 107102003
1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine
CID 81326022
1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine
CID 114677110
1-[3-fluoro-4-(2-fluoro-3-methylphenoxy)phenyl]propan-2-amine
CID 107661710
1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine
CID 107661694
1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine
CID 63816275
1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
CID 107099982
2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine
CID 107102021
1-[4-(4-ethylphenoxy)-3-methylphenyl]propan-2-amine
CID 63817540
1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
CID 107099987
2-[4-(4-bromo-2-fluorophenoxy)-3-methylphenyl]ethanamine
CID 55238939
1-[4-(4-chloro-3,5-dimethylphenoxy)-3-methylphenyl]propan-2-amine
CID 63803663

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine?
The IUPAC name of 1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine (CID 107101984) is 1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine?
The canonical SMILES for 1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine is Cc1cc(CC(C)N)ccc1Oc1cc(Br)cc(F)c1F.
What is the InChIKey of 1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine?
The InChIKey is FIKINPIYWGJPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-9-5-11(6-10(2)20)3-4-14(9)21-15-8-12(17)7-13(18)16(15)19/h3-5,7-8,10H,6,20H2,1-2H3.
What are the key properties of 1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine?
1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine has a molecular weight of 356.21 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine is sourced from PubChem (CID 107101984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).