N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine

C16H16Br2FN — CID 105011782

IUPACN-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1F)c1cccc(Br)c1C
InChIInChI=1S/C16H16Br2FN/c1-3-20-16(12-5-4-6-14(18)10(12)2)13-9-11(17)7-8-15(13)19/h4-9,16,20H,3H2,1-2H3
InChIKeyVJYRREAIIMIPJF-UHFFFAOYSA-N
MW401.12 g/mol
LogP5.36
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine

N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine (PubChem CID 105011782) has the molecular formula C16H16Br2FN and a molecular weight of 401.12 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine
PubChem CID105011782
Molecular FormulaC16H16Br2FN
Molecular Weight401.12 g/mol
Exact Mass398.96
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1F)c1cccc(Br)c1C
InChIInChI=1S/C16H16Br2FN/c1-3-20-16(12-5-4-6-14(18)10(12)2)13-9-11(17)7-8-15(13)19/h4-9,16,20H,3H2,1-2H3
InChIKeyVJYRREAIIMIPJF-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.12
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-2-methylphenyl)-(2,4-difluoro-5-methylphenyl)methyl]ethanamine
CID 79726080
N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302512
N-[(5-bromo-2-fluorophenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 114894890
N-[(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490176
N-[(5-bromo-2-methylphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 115827865
N-[(2,5-dibromophenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 63509311
N-[(5-bromo-2-fluorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81049108
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 106763062
N-[(4-bromo-2-methylphenyl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 115850255
N-[(5-bromo-2-methoxyphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 43487880
N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 79743205
N-[(2-bromo-4-methylphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 115852716

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine (CID 105011782) is N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine is CCNC(c1cc(Br)ccc1F)c1cccc(Br)c1C.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine?
The InChIKey is VJYRREAIIMIPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FN/c1-3-20-16(12-5-4-6-14(18)10(12)2)13-9-11(17)7-8-15(13)19/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine?
N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine has a molecular weight of 401.12 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 105011782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).