N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine

C16H16Br2FNO — CID 60658981

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
SMILESCOc1c(Br)cc(Br)cc1CNC(C)c1ccccc1F
InChIInChI=1S/C16H16Br2FNO/c1-10(13-5-3-4-6-15(13)19)20-9-11-7-12(17)8-14(18)16(11)21-2/h3-8,10,20H,9H2,1-2H3
InChIKeyTXLBXTGZEMLSAV-UHFFFAOYSA-N
MW417.12 g/mol
LogP5.21
Rot. Bonds5

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine (PubChem CID 60658981) has the molecular formula C16H16Br2FNO and a molecular weight of 417.12 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
PubChem CID60658981
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
SMILESCOc1c(Br)cc(Br)cc1CNC(C)c1ccccc1F
InChIInChI=1S/C16H16Br2FNO/c1-10(13-5-3-4-6-15(13)19)20-9-11-7-12(17)8-14(18)16(11)21-2/h3-8,10,20H,9H2,1-2H3
InChIKeyTXLBXTGZEMLSAV-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-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81352021
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)methanamine
CID 43221034
(1R)-N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81380519
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81380511
(1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405830
N-[(2-bromo-4-methylphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 115556557
1-(2,4-dibromophenyl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 60781421
N-[(4-bromophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 60659010
(2R)-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-phenylethanol
CID 103766342
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-2-methylaniline
CID 63454694
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81386984
4-[(3,5-dibromo-2-methoxyphenyl)methylamino]pentan-2-ol
CID 113376063

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine (CID 60658981) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine is COc1c(Br)cc(Br)cc1CNC(C)c1ccccc1F.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine?
The InChIKey is TXLBXTGZEMLSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-10(13-5-3-4-6-15(13)19)20-9-11-7-12(17)8-14(18)16(11)21-2/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)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-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 60658981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).