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

C16H17BrFN — CID 43119372

IUPAC2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline
SMILESCc1ccc(C)c(C(C)Nc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H17BrFN/c1-10-4-5-11(2)14(8-10)12(3)19-16-7-6-13(18)9-15(16)17/h4-9,12,19H,1-3H3
InChIKeyRCOBQUNWFYSQBI-UHFFFAOYSA-N
MW322.22 g/mol
LogP5.38
Rot. Bonds3

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

2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline (PubChem CID 43119372) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is 2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline
PubChem CID43119372
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC Name2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline
SMILESCc1ccc(C)c(C(C)Nc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H17BrFN/c1-10-4-5-11(2)14(8-10)12(3)19-16-7-6-13(18)9-15(16)17/h4-9,12,19H,1-3H3
InChIKeyRCOBQUNWFYSQBI-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43772548
2-[1-(2-bromo-4-methylanilino)ethyl]-5-fluorophenol
CID 63066349
N-[1-(2,5-dimethylphenyl)ethyl]-2-fluoro-4-methylaniline
CID 43114183
2-bromo-N-[1-(2-bromophenyl)ethyl]-4-fluoroaniline
CID 43119409
N-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-methylaniline
CID 43094302
N-[1-(2,5-dimethylphenyl)ethyl]-3,5-difluoroaniline
CID 43097532
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethylphenyl)ethanamine
CID 61015592
2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43119334
2-bromo-N-[1-(2-ethoxyphenyl)ethyl]-4-fluoroaniline
CID 43119365
N-[1-(2-bromo-4-fluorophenyl)ethyl]-4-methylpyridin-3-amine
CID 113354114
N-[1-(4-fluorophenyl)ethyl]-2,4-dimethylaniline
CID 43078754
2-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-fluoroaniline
CID 104652219

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline?
The IUPAC name of 2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline (CID 43119372) is 2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline?
The canonical SMILES for 2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline is Cc1ccc(C)c(C(C)Nc2ccc(F)cc2Br)c1.
What is the InChIKey of 2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline?
The InChIKey is RCOBQUNWFYSQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-10-4-5-11(2)14(8-10)12(3)19-16-7-6-13(18)9-15(16)17/h4-9,12,19H,1-3H3.
What are the key properties of 2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline?
2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline has a molecular weight of 322.22 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline is sourced from PubChem (CID 43119372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).