N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline

C16H17BrFN — CID 63448598

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline
SMILESCc1cc(C)c(NCc2ccc(F)c(Br)c2)c(C)c1
InChIInChI=1S/C16H17BrFN/c1-10-6-11(2)16(12(3)7-10)19-9-13-4-5-15(18)14(17)8-13/h4-8,19H,9H2,1-3H3
InChIKeyOSXAUJQIWBOGNW-UHFFFAOYSA-N
MW322.22 g/mol
LogP5.13
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline

N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline (PubChem CID 63448598) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline
PubChem CID63448598
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline
SMILESCc1cc(C)c(NCc2ccc(F)c(Br)c2)c(C)c1
InChIInChI=1S/C16H17BrFN/c1-10-6-11(2)16(12(3)7-10)19-9-13-4-5-15(18)14(17)8-13/h4-8,19H,9H2,1-3H3
InChIKeyOSXAUJQIWBOGNW-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline
CID 28984078
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818051
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
N-[(4-fluoro-3-methylphenyl)methyl]-3,5-dimethylaniline
CID 55040391
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorophenol
CID 107685346
N-[(3-bromo-4-methylphenyl)methyl]-2-fluoro-5-methylaniline
CID 105401099
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline
CID 55193295
N-[(3-chloro-4-methylphenyl)methyl]-2,4,6-trimethylaniline
CID 106816595
2,3,5,6-tetrafluoro-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 107643878
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline (CID 63448598) is N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline is Cc1cc(C)c(NCc2ccc(F)c(Br)c2)c(C)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline?
The InChIKey is OSXAUJQIWBOGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-10-6-11(2)16(12(3)7-10)19-9-13-4-5-15(18)14(17)8-13/h4-8,19H,9H2,1-3H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline has a molecular weight of 322.22 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline is sourced from PubChem (CID 63448598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).