4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline

C16H16BrF2N — CID 107609450

IUPAC4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline
SMILESCc1cc(C)cc(C(C)Nc2cc(F)c(Br)cc2F)c1
InChIInChI=1S/C16H16BrF2N/c1-9-4-10(2)6-12(5-9)11(3)20-16-8-14(18)13(17)7-15(16)19/h4-8,11,20H,1-3H3
InChIKeyXWQCGGQPCMBYLF-UHFFFAOYSA-N
MW340.21 g/mol
LogP5.52
Rot. Bonds3

About 4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline

4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline (PubChem CID 107609450) has the molecular formula C16H16BrF2N and a molecular weight of 340.21 g/mol. Its IUPAC name is 4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline
PubChem CID107609450
Molecular FormulaC16H16BrF2N
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline
SMILESCc1cc(C)cc(C(C)Nc2cc(F)c(Br)cc2F)c1
InChIInChI=1S/C16H16BrF2N/c1-9-4-10(2)6-12(5-9)11(3)20-16-8-14(18)13(17)7-15(16)19/h4-8,11,20H,1-3H3
InChIKeyXWQCGGQPCMBYLF-UHFFFAOYSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.21
LogP ≤ 55.52
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

4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 107609316
4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 107609300
4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 107609537
4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline
CID 107609519
2-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylaniline
CID 43757717
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline
CID 107609332
2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol
CID 107610013
4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline
CID 107609858
5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline
CID 102852987
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785117
2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
CID 102852847
5-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4-fluoro-2-methylaniline
CID 107591194

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline (CID 107609450) is 4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline is Cc1cc(C)cc(C(C)Nc2cc(F)c(Br)cc2F)c1.
What is the InChIKey of 4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline?
The InChIKey is XWQCGGQPCMBYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N/c1-9-4-10(2)6-12(5-9)11(3)20-16-8-14(18)13(17)7-15(16)19/h4-8,11,20H,1-3H3.
What are the key properties of 4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline?
4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline has a molecular weight of 340.21 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline is sourced from PubChem (CID 107609450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).