N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine

C15H13Br2F2N — CID 106263328

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
SMILESCC(NCc1c(F)ccc(Br)c1F)c1ccc(Br)cc1
InChIInChI=1S/C15H13Br2F2N/c1-9(10-2-4-11(16)5-3-10)20-8-12-14(18)7-6-13(17)15(12)19/h2-7,9,20H,8H2,1H3
InChIKeyPQMWTKODNDMAGC-UHFFFAOYSA-N
MW405.08 g/mol
LogP5.34
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine (PubChem CID 106263328) has the molecular formula C15H13Br2F2N and a molecular weight of 405.08 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
PubChem CID106263328
Molecular FormulaC15H13Br2F2N
Molecular Weight405.08 g/mol
Exact Mass402.94
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
SMILESCC(NCc1c(F)ccc(Br)c1F)c1ccc(Br)cc1
InChIInChI=1S/C15H13Br2F2N/c1-9(10-2-4-11(16)5-3-10)20-8-12-14(18)7-6-13(17)15(12)19/h2-7,9,20H,8H2,1H3
InChIKeyPQMWTKODNDMAGC-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.08
LogP ≤ 55.34
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

(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263598
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 106263340
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
(1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106263607
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106263274
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 114165699
2-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dimethylhydrazine
CID 106263667
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine
CID 106272310
1-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 114842202
(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81353609
3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine
CID 106271674
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine (CID 106263328) is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine is CC(NCc1c(F)ccc(Br)c1F)c1ccc(Br)cc1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine?
The InChIKey is PQMWTKODNDMAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2N/c1-9(10-2-4-11(16)5-3-10)20-8-12-14(18)7-6-13(17)15(12)19/h2-7,9,20H,8H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine has a molecular weight of 405.08 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine is sourced from PubChem (CID 106263328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).