3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine

C12H17BrFNO2 — CID 117491312

IUPAC3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
SMILESCOc1cc(F)c(Br)c(C(C)CCN)c1OC
InChIInChI=1S/C12H17BrFNO2/c1-7(4-5-15)10-11(13)8(14)6-9(16-2)12(10)17-3/h6-7H,4-5,15H2,1-3H3
InChIKeyQFNWYFVBBKQASJ-UHFFFAOYSA-N
MW306.18 g/mol
LogP3.06
Rot. Bonds5

About 3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine

3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine (PubChem CID 117491312) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
PubChem CID117491312
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
SMILESCOc1cc(F)c(Br)c(C(C)CCN)c1OC
InChIInChI=1S/C12H17BrFNO2/c1-7(4-5-15)10-11(13)8(14)6-9(16-2)12(10)17-3/h6-7H,4-5,15H2,1-3H3
InChIKeyQFNWYFVBBKQASJ-UHFFFAOYSA-N
XLogP3.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)propan-1-amine
CID 117471666
1-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)ethanol
CID 84714942
3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine
CID 117327116
3-(4-aminobutan-2-yl)-5-bromo-4-fluoro-2-methoxyphenol
CID 117471638
3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine
CID 117327114
6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol
CID 117489376
3-(4-aminobutan-2-yl)-4-bromo-2-fluoro-6-methoxyphenol
CID 117471634
2-amino-1-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)ethanol
CID 117474365
3-(2-bromo-3-fluoro-5-methoxyphenyl)butan-1-amine
CID 84810957
3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine
CID 84809713
4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
CID 117491322
3-(4-aminobutan-2-yl)-5-chloro-4-fluoro-2-methoxyphenol
CID 117372479

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine?
The IUPAC name of 3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine (CID 117491312) is 3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine.
What is the SMILES notation for 3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine?
The canonical SMILES for 3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine is COc1cc(F)c(Br)c(C(C)CCN)c1OC.
What is the InChIKey of 3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine?
The InChIKey is QFNWYFVBBKQASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-7(4-5-15)10-11(13)8(14)6-9(16-2)12(10)17-3/h6-7H,4-5,15H2,1-3H3.
What are the key properties of 3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine?
3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine has a molecular weight of 306.18 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine is sourced from PubChem (CID 117491312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).