3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine

C16H15Br2F2N — CID 106271674

IUPAC3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine
SMILESCNCC(Cc1c(F)ccc(Br)c1F)c1ccc(Br)cc1
InChIInChI=1S/C16H15Br2F2N/c1-21-9-11(10-2-4-12(17)5-3-10)8-13-15(19)7-6-14(18)16(13)20/h2-7,11,21H,8-9H2,1H3
InChIKeyITUVFWXSUGRYGW-UHFFFAOYSA-N
MW419.11 g/mol
LogP5.04
Rot. Bonds5

About 3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine

3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine (PubChem CID 106271674) has the molecular formula C16H15Br2F2N and a molecular weight of 419.11 g/mol. Its IUPAC name is 3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine
PubChem CID106271674
Molecular FormulaC16H15Br2F2N
Molecular Weight419.11 g/mol
Exact Mass416.95
IUPAC Name3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine
SMILESCNCC(Cc1c(F)ccc(Br)c1F)c1ccc(Br)cc1
InChIInChI=1S/C16H15Br2F2N/c1-21-9-11(10-2-4-12(17)5-3-10)8-13-15(19)7-6-14(18)16(13)20/h2-7,11,21H,8-9H2,1H3
InChIKeyITUVFWXSUGRYGW-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.11
LogP ≤ 55.04
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

3-(3-bromo-2,6-difluorophenyl)-N-methyl-2-phenylpropan-1-amine
CID 106943910
1-bromo-3-[2-(4-bromophenyl)-3-chloropropyl]-2,4-difluorobenzene
CID 106273846
2-(4-bromophenyl)-3-(5-chloro-2-fluorophenyl)-N-methylpropan-1-amine
CID 103049778
2-(4-bromophenyl)-3-(4-fluorophenyl)-N-methylpropan-1-amine
CID 79442314
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263328
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263598
3-(2,6-difluorophenyl)-2-(4-fluorophenyl)-N-methylpropan-1-amine
CID 114933725
1-bromo-3-(3-chloro-2-phenylpropyl)-2,4-difluorobenzene
CID 106273769
3-(3-bromo-2,6-difluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 106943534
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 106269029
3-(4-bromo-2-fluorophenyl)-N-methyl-2-(4-methylphenyl)propan-1-amine
CID 79436831
2-(3-bromo-2,6-difluorophenyl)-1-(4-chlorophenyl)ethanamine
CID 106266780

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine (CID 106271674) is 3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine is CNCC(Cc1c(F)ccc(Br)c1F)c1ccc(Br)cc1.
What is the InChIKey of 3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine?
The InChIKey is ITUVFWXSUGRYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2F2N/c1-21-9-11(10-2-4-12(17)5-3-10)8-13-15(19)7-6-14(18)16(13)20/h2-7,11,21H,8-9H2,1H3.
What are the key properties of 3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine?
3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine has a molecular weight of 419.11 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-difluorophenyl)-2-(4-bromophenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 106271674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).