N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine

C15H13BrCl2FN — CID 63455463

IUPACN-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
SMILESCC(NCc1ccccc1Br)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H13BrCl2FN/c1-9(14-12(17)6-7-13(19)15(14)18)20-8-10-4-2-3-5-11(10)16/h2-7,9,20H,8H2,1H3
InChIKeyXWHZNANSBCHIJF-UHFFFAOYSA-N
MW377.08 g/mol
LogP5.75
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine

N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine (PubChem CID 63455463) has the molecular formula C15H13BrCl2FN and a molecular weight of 377.08 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
PubChem CID63455463
Molecular FormulaC15H13BrCl2FN
Molecular Weight377.08 g/mol
Exact Mass374.96
IUPAC NameN-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
SMILESCC(NCc1ccccc1Br)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H13BrCl2FN/c1-9(14-12(17)6-7-13(19)15(14)18)20-8-10-4-2-3-5-11(10)16/h2-7,9,20H,8H2,1H3
InChIKeyXWHZNANSBCHIJF-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.08
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichloro-3-fluorophenyl)-N-[2-(2-methylphenyl)ethyl]ethanamine
CID 79756688
1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43545172
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
CID 60960542
1-(2,6-dichloro-3-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 63001802
[2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]phenyl]methanol
CID 43743261
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetic acid
CID 43545181
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
(1R)-1-(2-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 104930257
N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine
CID 102976521
1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 54897527
N-[(2-bromophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 43225807
N-[(2-bromophenyl)methyl]-1-(3,5-dimethylphenyl)ethanamine
CID 78950405

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine (CID 63455463) is N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine is CC(NCc1ccccc1Br)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine?
The InChIKey is XWHZNANSBCHIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2FN/c1-9(14-12(17)6-7-13(19)15(14)18)20-8-10-4-2-3-5-11(10)16/h2-7,9,20H,8H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine?
N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine has a molecular weight of 377.08 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine is sourced from PubChem (CID 63455463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).