N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine

C16H16Br2FNO — CID 81431633

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCc2ccc(Br)c(F)c2)cc1Br
InChIInChI=1S/C16H16Br2FNO/c1-10(12-4-6-16(21-2)14(18)8-12)20-9-11-3-5-13(17)15(19)7-11/h3-8,10,20H,9H2,1-2H3
InChIKeyGIFUVZJGHCFTNZ-UHFFFAOYSA-N
MW417.12 g/mol
LogP5.21
Rot. Bonds5

About N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine

N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine (PubChem CID 81431633) has the molecular formula C16H16Br2FNO and a molecular weight of 417.12 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
PubChem CID81431633
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCc2ccc(Br)c(F)c2)cc1Br
InChIInChI=1S/C16H16Br2FNO/c1-10(12-4-6-16(21-2)14(18)8-12)20-9-11-3-5-13(17)15(19)7-11/h3-8,10,20H,9H2,1-2H3
InChIKeyGIFUVZJGHCFTNZ-UHFFFAOYSA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.12
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348422
(1R)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81437346
N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 80997736
1-(3-bromo-4-methoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 43230865
1-(3-bromo-4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 43230853
2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol
CID 60669278
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82878666
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81436844
(1S)-1-(3-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 81382171
N-[(5-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230890
N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230891
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 81437241

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine (CID 81431633) is N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine is COc1ccc(C(C)NCc2ccc(Br)c(F)c2)cc1Br.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine?
The InChIKey is GIFUVZJGHCFTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-10(12-4-6-16(21-2)14(18)8-12)20-9-11-3-5-13(17)15(19)7-11/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine?
N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine has a molecular weight of 417.12 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 81431633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).