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

C16H16BrF2N — CID 106942276

IUPACN-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C16H16BrF2N/c1-3-20-16(11-6-4-5-10(2)9-11)14-13(18)8-7-12(17)15(14)19/h4-9,16,20H,3H2,1-2H3
InChIKeyHVZDCRIRGBTPSO-UHFFFAOYSA-N
MW340.21 g/mol
LogP4.73
Rot. Bonds4

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

N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine (PubChem CID 106942276) has the molecular formula C16H16BrF2N and a molecular weight of 340.21 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine
PubChem CID106942276
Molecular FormulaC16H16BrF2N
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C16H16BrF2N/c1-3-20-16(11-6-4-5-10(2)9-11)14-13(18)8-7-12(17)15(14)19/h4-9,16,20H,3H2,1-2H3
InChIKeyHVZDCRIRGBTPSO-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 54.73
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

N-[(3-bromophenyl)-(2,6-difluoro-3-methylphenyl)methyl]ethanamine
CID 82823036
N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine
CID 106944490
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
N-[(2-fluoro-4,6-dimethylphenyl)-(3-methylphenyl)methyl]ethanamine
CID 106881342
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 106944544
N-[(2,6-difluoro-4-methoxyphenyl)-(3-methylphenyl)methyl]ethanamine
CID 60964653
N-[(2,6-difluoro-3-methylphenyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 115796796
N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 106944748
N-[(2,6-difluorophenyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 79522408
N-[(2,5-dibromophenyl)-(3-methylphenyl)methyl]ethanamine
CID 43489695
N-[(3-bromo-2,6-difluorophenyl)-pyridazin-4-ylmethyl]ethanamine
CID 106944428

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine (CID 106942276) is N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine is CCNC(c1cccc(C)c1)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine?
The InChIKey is HVZDCRIRGBTPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N/c1-3-20-16(11-6-4-5-10(2)9-11)14-13(18)8-7-12(17)15(14)19/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine has a molecular weight of 340.21 g/mol, XLogP of 4.73, 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)-(3-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 106942276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).