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

C16H17BrFNO — CID 81326022

IUPAC1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine
SMILESCc1cc(CC(C)N)ccc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C16H17BrFNO/c1-10-5-12(6-11(2)19)3-4-16(10)20-15-8-13(17)7-14(18)9-15/h3-5,7-9,11H,6,19H2,1-2H3
InChIKeyABVUVYZCJRETCA-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.58
Rot. Bonds4

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

1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine (PubChem CID 81326022) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine
PubChem CID81326022
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine
SMILESCc1cc(CC(C)N)ccc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C16H17BrFNO/c1-10-5-12(6-11(2)19)3-4-16(10)20-15-8-13(17)7-14(18)9-15/h3-5,7-9,11H,6,19H2,1-2H3
InChIKeyABVUVYZCJRETCA-UHFFFAOYSA-N
XLogP4.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]ethanamine
CID 81326331
1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine
CID 107101984
1-[4-(4-chloro-3,5-dimethylphenoxy)-3-methylphenyl]propan-2-amine
CID 63803663
1-[2-(3-bromo-5-fluorophenoxy)phenyl]propan-2-amine
CID 81325789
1-[4-(4-ethylphenoxy)-3-methylphenyl]propan-2-amine
CID 63817540
1-[4-(4-chloro-3-methylphenoxy)-3-methylphenyl]propan-2-amine
CID 63816442
[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]methanamine
CID 105407437
1-[4-(3-ethylphenoxy)-3-methylphenyl]propan-2-amine
CID 63815930
1-[4-(3,5-difluorophenoxy)phenyl]propan-2-amine
CID 63802154
1-[2-(3-bromo-5-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 81331401
1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine
CID 107661694
N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 81315502

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine?
The IUPAC name of 1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine (CID 81326022) is 1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine?
The canonical SMILES for 1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine is Cc1cc(CC(C)N)ccc1Oc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine?
The InChIKey is ABVUVYZCJRETCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-10-5-12(6-11(2)19)3-4-16(10)20-15-8-13(17)7-14(18)9-15/h3-5,7-9,11H,6,19H2,1-2H3.
What are the key properties of 1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine?
1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine has a molecular weight of 338.22 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine is sourced from PubChem (CID 81326022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).