N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine

C16H16Br2FN — CID 81472787

IUPACN-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccccc1F)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C16H16Br2FN/c1-3-20-16(11-6-4-5-7-15(11)19)12-9-13(17)10(2)8-14(12)18/h4-9,16,20H,3H2,1-2H3
InChIKeyDAKTWONRKKFUNK-UHFFFAOYSA-N
MW401.12 g/mol
LogP5.36
Rot. Bonds4

About N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine

N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine (PubChem CID 81472787) has the molecular formula C16H16Br2FN and a molecular weight of 401.12 g/mol. Its IUPAC name is N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine
PubChem CID81472787
Molecular FormulaC16H16Br2FN
Molecular Weight401.12 g/mol
Exact Mass398.96
IUPAC NameN-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccccc1F)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C16H16Br2FN/c1-3-20-16(11-6-4-5-7-15(11)19)12-9-13(17)10(2)8-14(12)18/h4-9,16,20H,3H2,1-2H3
InChIKeyDAKTWONRKKFUNK-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-fluorophenyl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
CID 81472919
N-[(5-bromo-2-methylphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 115827865
N-[(4-bromo-2,5-dimethylphenyl)-(2-fluoro-3-methylphenyl)methyl]ethanamine
CID 81482342
N-[(2-bromophenyl)-(2,5-dibromo-4-methylphenyl)methyl]propan-1-amine
CID 81473765
N-[(2-bromo-6-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 114887292
N-[(2-chloro-3-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 115827914
N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine
CID 81473949
N-[(3-bromo-2-methylphenyl)-(2,4-difluoro-5-methylphenyl)methyl]ethanamine
CID 79726080
N-[(2-bromo-5-methylphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 115827956
N-[(5-bromo-2-methoxyphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 43487880
N-[(4-bromo-2-methoxyphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 115828081
N-[(2-bromo-4-methylphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 115852716

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine (CID 81472787) is N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine is CCNC(c1ccccc1F)c1cc(Br)c(C)cc1Br.
What is the InChIKey of N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine?
The InChIKey is DAKTWONRKKFUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FN/c1-3-20-16(11-6-4-5-7-15(11)19)12-9-13(17)10(2)8-14(12)18/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine?
N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)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-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 81472787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).