N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine

C16H16Br2FNO — CID 107976931

IUPACN-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Br)cc(Br)c1)c1cccc(OC)c1F
InChIInChI=1S/C16H16Br2FNO/c1-3-20-16(10-7-11(17)9-12(18)8-10)13-5-4-6-14(21-2)15(13)19/h4-9,16,20H,3H2,1-2H3
InChIKeyXEWUMWPAOWRVFM-UHFFFAOYSA-N
MW417.12 g/mol
LogP5.06
Rot. Bonds5

About N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine

N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine (PubChem CID 107976931) has the molecular formula C16H16Br2FNO and a molecular weight of 417.12 g/mol. Its IUPAC name is N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
PubChem CID107976931
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC NameN-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Br)cc(Br)c1)c1cccc(OC)c1F
InChIInChI=1S/C16H16Br2FNO/c1-3-20-16(10-7-11(17)9-12(18)8-10)13-5-4-6-14(21-2)15(13)19/h4-9,16,20H,3H2,1-2H3
InChIKeyXEWUMWPAOWRVFM-UHFFFAOYSA-N
XLogP5.06
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 ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,5-difluorophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82791869
1-(3,5-dibromophenyl)-1-(2-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 107976936
N-[(4-bromo-3-methylphenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 105024887
N-[(2-fluoro-3-methoxyphenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 82791784
N-[(2-fluoro-3-methoxyphenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 82793003
N-[(4-bromothiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82807404
N-[(4-chlorophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82807477
N-[(3-chloro-4-fluorophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82791876
N-[(2-fluoro-3-methoxyphenyl)-pyridazin-4-ylmethyl]ethanamine
CID 105174724
N-[(2-fluoro-3-methoxyphenyl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 82791652
1-(3-bromophenyl)-1-(2-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 82807700
N-[(2-fluoro-3-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 82808028

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine (CID 107976931) is N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine is CCNC(c1cc(Br)cc(Br)c1)c1cccc(OC)c1F.
What is the InChIKey of N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine?
The InChIKey is XEWUMWPAOWRVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-3-20-16(10-7-11(17)9-12(18)8-10)13-5-4-6-14(21-2)15(13)19/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine?
N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine has a molecular weight of 417.12 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 107976931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).