2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine

C16H17BrFNO2 — CID 105137154

IUPAC2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine
SMILESCOc1cccc(C(N)Cc2ccc(Br)cc2F)c1OC
InChIInChI=1S/C16H17BrFNO2/c1-20-15-5-3-4-12(16(15)21-2)14(19)8-10-6-7-11(17)9-13(10)18/h3-7,9,14H,8,19H2,1-2H3
InChIKeyPKQUILGEJPUIAP-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.85
Rot. Bonds5

About 2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine

2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine (PubChem CID 105137154) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine
PubChem CID105137154
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine
SMILESCOc1cccc(C(N)Cc2ccc(Br)cc2F)c1OC
InChIInChI=1S/C16H17BrFNO2/c1-20-15-5-3-4-12(16(15)21-2)14(19)8-10-6-7-11(17)9-13(10)18/h3-7,9,14H,8,19H2,1-2H3
InChIKeyPKQUILGEJPUIAP-UHFFFAOYSA-N
XLogP3.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 62602156
2-(3-chloro-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine
CID 102867085
2-(4-bromo-2-fluorophenyl)-1-[2-(difluoromethoxy)phenyl]ethanamine
CID 115844681
2-(4-bromo-2-fluorophenyl)-1-(3-methoxy-4-pyridinyl)ethanamine
CID 105065429
2-(4-bromo-2-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 115844728
(1S)-1-(2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 55278892
2-(4-bromo-2-fluorophenyl)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 115844636
2-(4-bromo-2-fluorophenyl)-1-(2-bromo-5-methoxyphenyl)ethanamine
CID 105137155
1-(2,3-dimethoxyphenyl)-2-(2,6-dimethylphenyl)ethanamine
CID 105174573
2-(5-bromo-2-fluorophenyl)-1-(4-bromo-2-methoxyphenyl)ethanamine
CID 115839848
1-(4-bromo-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanamine
CID 114905993
1-(2-bromo-3-fluorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035659

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine (CID 105137154) is 2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine is COc1cccc(C(N)Cc2ccc(Br)cc2F)c1OC.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine?
The InChIKey is PKQUILGEJPUIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-20-15-5-3-4-12(16(15)21-2)14(19)8-10-6-7-11(17)9-13(10)18/h3-7,9,14H,8,19H2,1-2H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine?
2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine has a molecular weight of 354.22 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 105137154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).