1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine

C16H16BrClFN — CID 107885245

IUPAC1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
SMILESCc1cc(C(N)Cc2ccc(Cl)c(F)c2)cc(C)c1Br
InChIInChI=1S/C16H16BrClFN/c1-9-5-12(6-10(2)16(9)17)15(20)8-11-3-4-13(18)14(19)7-11/h3-7,15H,8,20H2,1-2H3
InChIKeyNGPPSERHXKCFNO-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.10
Rot. Bonds3

About 1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine

1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine (PubChem CID 107885245) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
PubChem CID107885245
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
SMILESCc1cc(C(N)Cc2ccc(Cl)c(F)c2)cc(C)c1Br
InChIInChI=1S/C16H16BrClFN/c1-9-5-12(6-10(2)16(9)17)15(20)8-11-3-4-13(18)14(19)7-11/h3-7,15H,8,20H2,1-2H3
InChIKeyNGPPSERHXKCFNO-UHFFFAOYSA-N
XLogP5.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-5-methylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
CID 107891519
2-(4-chloro-3-fluorophenyl)-1-(3-fluoro-5-methylphenyl)ethanamine
CID 107885041
1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
CID 107891666
1-(3-bromo-4-chlorophenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
CID 107885076
2-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-methylphenyl)ethanamine
CID 103043039
1-(3-bromo-4-methoxyphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
CID 107885311
2-(4-chloro-3-fluorophenyl)-1-pyridin-4-ylethanamine
CID 114012684
2-(4-chloro-3-fluorophenyl)-1-(2-fluoro-3-methylphenyl)ethanamine
CID 107885313
2-(4-chlorophenyl)-1-(4-fluoro-3,5-dimethylphenyl)ethanamine
CID 65299082
1-(4-bromo-3,5-dimethylphenyl)-2-(2,6-dichlorophenyl)ethanamine
CID 114330130
1-(4-chloro-3-methylphenyl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 115829672
2-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 107995842

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine (CID 107885245) is 1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine is Cc1cc(C(N)Cc2ccc(Cl)c(F)c2)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine?
The InChIKey is NGPPSERHXKCFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-9-5-12(6-10(2)16(9)17)15(20)8-11-3-4-13(18)14(19)7-11/h3-7,15H,8,20H2,1-2H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine?
1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine has a molecular weight of 356.67 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine is sourced from PubChem (CID 107885245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).