N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine

C16H16Br2FN — CID 81109551

IUPACN-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1cc(C)ccc1Br
InChIInChI=1S/C16H16Br2FN/c1-3-20-16(11-5-7-15(19)14(18)9-11)12-8-10(2)4-6-13(12)17/h4-9,16,20H,3H2,1-2H3
InChIKeyOKKABJQPJRHBMT-UHFFFAOYSA-N
MW401.12 g/mol
LogP5.36
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine

N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine (PubChem CID 81109551) has the molecular formula C16H16Br2FN and a molecular weight of 401.12 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
PubChem CID81109551
Molecular FormulaC16H16Br2FN
Molecular Weight401.12 g/mol
Exact Mass398.96
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1cc(C)ccc1Br
InChIInChI=1S/C16H16Br2FN/c1-3-20-16(11-5-7-15(19)14(18)9-11)12-8-10(2)4-6-13(12)17/h4-9,16,20H,3H2,1-2H3
InChIKeyOKKABJQPJRHBMT-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-[(2-bromo-5-methylphenyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 115796785
N-[(3-bromo-4-fluorophenyl)-(2,5-difluoro-4-methylphenyl)methyl]ethanamine
CID 107950736
N-[(4-bromophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 62516024
N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-fluorophenyl)methyl]ethanamine
CID 79746769
N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine
CID 82810486
N-[(3,4-dimethylphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 62515681
N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107950429
N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine
CID 115369013
N-[(3-bromo-4-fluorophenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 79747190
N-[(4-bromo-2-chlorophenyl)-(3-bromo-4-fluorophenyl)methyl]ethanamine
CID 79747518
N-[(2-bromo-4-methylphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 115852716
N-[(3-bromo-4-fluorophenyl)-(2-ethoxyphenyl)methyl]ethanamine
CID 79722958

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine (CID 81109551) is N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine is CCNC(c1ccc(F)c(Br)c1)c1cc(C)ccc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine?
The InChIKey is OKKABJQPJRHBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FN/c1-3-20-16(11-5-7-15(19)14(18)9-11)12-8-10(2)4-6-13(12)17/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine?
N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-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-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 81109551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).