N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine

C17H18BrF2N — CID 106944490

IUPACN-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)ccc1C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C17H18BrF2N/c1-4-21-17(12-9-10(2)5-6-11(12)3)15-14(19)8-7-13(18)16(15)20/h5-9,17,21H,4H2,1-3H3
InChIKeyYVOVJICPABHRBE-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.04
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine

N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine (PubChem CID 106944490) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine
PubChem CID106944490
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)ccc1C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C17H18BrF2N/c1-4-21-17(12-9-10(2)5-6-11(12)3)15-14(19)8-7-13(18)16(15)20/h5-9,17,21H,4H2,1-3H3
InChIKeyYVOVJICPABHRBE-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine
CID 106942276
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969508
N-[(2-bromo-5-methylphenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 81110085
N-[(2-fluoro-5-methylphenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 63508460
N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
N-[(2-bromo-4-methylphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 115852716
N-[(2-bromo-4-methylphenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851889
N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 81109551
N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81110203
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
N-[(5-chloro-2-methylphenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 115859932
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine (CID 106944490) is N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine is CCNC(c1cc(C)ccc1C)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine?
The InChIKey is YVOVJICPABHRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/c1-4-21-17(12-9-10(2)5-6-11(12)3)15-14(19)8-7-13(18)16(15)20/h5-9,17,21H,4H2,1-3H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine has a molecular weight of 354.24 g/mol, XLogP of 5.04, 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)-(2,5-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 106944490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).