(1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine

C16H17BrFNO — CID 107724826

IUPAC(1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine
SMILESCc1cc(Oc2ccc([C@H](C)N)cc2F)cc(C)c1Br
InChIInChI=1S/C16H17BrFNO/c1-9-6-13(7-10(2)16(9)17)20-15-5-4-12(11(3)19)8-14(15)18/h4-8,11H,19H2,1-3H3/t11-/m0/s1
InChIKeyVQCSHXSDUYXYSC-NSHDSACASA-N
MW338.22 g/mol
LogP5.02
Rot. Bonds3

About (1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine

(1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine (PubChem CID 107724826) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is (1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine
PubChem CID107724826
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name(1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine
SMILESCc1cc(Oc2ccc([C@H](C)N)cc2F)cc(C)c1Br
InChIInChI=1S/C16H17BrFNO/c1-9-6-13(7-10(2)16(9)17)20-15-5-4-12(11(3)19)8-14(15)18/h4-8,11H,19H2,1-3H3/t11-/m0/s1
InChIKeyVQCSHXSDUYXYSC-NSHDSACASA-N
XLogP5.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol
CID 107724988
1-[3-fluoro-4-(3-methylphenoxy)phenyl]ethanamine
CID 43189188
(1R)-1-[4-[(5-bromo-3-pyridinyl)oxy]-3-fluorophenyl]ethanamine
CID 78962755
1-[4-(2,4-dibromophenoxy)-3-fluorophenyl]ethanamine
CID 64719989
(1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
CID 78938010
(1R)-1-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]ethanamine
CID 55183896
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone
CID 107724721
(1R)-1-[4-(4-chloro-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol
CID 78944838
3-[4-(1-aminoethyl)-2-fluorophenoxy]-N,N-dimethylaniline
CID 61229681
3-[4-[(1S)-1-aminoethyl]-2-fluorophenoxy]-N,N-dimethylaniline
CID 78938248

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine (CID 107724826) is (1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine is Cc1cc(Oc2ccc([C@H](C)N)cc2F)cc(C)c1Br.
What is the InChIKey of (1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine?
The InChIKey is VQCSHXSDUYXYSC-NSHDSACASA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-9-6-13(7-10(2)16(9)17)20-15-5-4-12(11(3)19)8-14(15)18/h4-8,11H,19H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine?
(1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine has a molecular weight of 338.22 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 107724826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).