4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline

C16H15BrF3N — CID 60790956

IUPAC4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline
SMILESCc1ccccc1C(C)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C16H15BrF3N/c1-10-5-3-4-6-13(10)11(2)21-15-8-7-12(17)9-14(15)16(18,19)20/h3-9,11,21H,1-2H3
InChIKeyUTUAXQPQLMJQKT-UHFFFAOYSA-N
MW358.20 g/mol
LogP5.95
Rot. Bonds3

About 4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline

4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline (PubChem CID 60790956) has the molecular formula C16H15BrF3N and a molecular weight of 358.20 g/mol. Its IUPAC name is 4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline
PubChem CID60790956
Molecular FormulaC16H15BrF3N
Molecular Weight358.20 g/mol
Exact Mass357.03
IUPAC Name4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline
SMILESCc1ccccc1C(C)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C16H15BrF3N/c1-10-5-3-4-6-13(10)11(2)21-15-8-7-12(17)9-14(15)16(18,19)20/h3-9,11,21H,1-2H3
InChIKeyUTUAXQPQLMJQKT-UHFFFAOYSA-N
XLogP5.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.20
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-2-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 43555398
4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline
CID 65197070
4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 107354244
4-bromo-N-[1-(2-chlorophenyl)ethyl]-2-methylaniline
CID 43082336
2,3-dimethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 43105751
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 60792050
4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 63751601
1-(5-bromo-2-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 115853969
3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
CID 82800677
N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethoxy)aniline
CID 43111586
3-bromo-2-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 107630374
[(5-bromo-2-methylphenyl)-[2-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105304800

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline (CID 60790956) is 4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline is Cc1ccccc1C(C)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline?
The InChIKey is UTUAXQPQLMJQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N/c1-10-5-3-4-6-13(10)11(2)21-15-8-7-12(17)9-14(15)16(18,19)20/h3-9,11,21H,1-2H3.
What are the key properties of 4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline has a molecular weight of 358.20 g/mol, XLogP of 5.95, 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-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 60790956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).