2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline

C15H13BrF3N — CID 82757456

IUPAC2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline
SMILESCc1ccc(Br)c(NC(c2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C15H13BrF3N/c1-10-7-8-12(16)13(9-10)20-14(15(17,18)19)11-5-3-2-4-6-11/h2-9,14,20H,1H3
InChIKeyXEIOECQXTLBKRI-UHFFFAOYSA-N
MW344.17 g/mol
LogP5.47
Rot. Bonds3

About 2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline

2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline (PubChem CID 82757456) has the molecular formula C15H13BrF3N and a molecular weight of 344.17 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline.

Molecular Properties

Compound Name2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline
PubChem CID82757456
Molecular FormulaC15H13BrF3N
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline
SMILESCc1ccc(Br)c(NC(c2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C15H13BrF3N/c1-10-7-8-12(16)13(9-10)20-14(15(17,18)19)11-5-3-2-4-6-11/h2-9,14,20H,1H3
InChIKeyXEIOECQXTLBKRI-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.17
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-4-chloro-N-(2,2,2-trifluoro-1-phenylethyl)aniline
CID 81270264
2-bromo-5-methyl-N-(4-methyl-4-phenylpentan-2-yl)aniline
CID 82744754
2,2,2-trifluoro-N-[(1R)-1-(4-methylphenyl)ethyl]-1-phenylethanamine
CID 81348788
2-bromo-N-[1-(3-chlorophenyl)ethyl]-5-methylaniline
CID 82761850
2-(2-bromo-5-methylanilino)propanoic acid
CID 82761158
N-(2-bromo-5-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309991
N-(2-bromo-5-methylphenyl)-1-(3-bromophenyl)ethane-1,2-diamine
CID 82756852
2-bromo-5-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 82757110
N-[(1R)-1-(2-bromophenyl)ethyl]-2,2,2-trifluoro-1-phenylethanamine
CID 81379499
2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline
CID 82761260
methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate
CID 101139046
3-amino-N-(2-bromo-5-methylphenyl)-2-methyl-3-phenylpropanamide
CID 82747385

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline?
The IUPAC name of 2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline (CID 82757456) is 2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline.
What is the SMILES notation for 2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline?
The canonical SMILES for 2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline is Cc1ccc(Br)c(NC(c2ccccc2)C(F)(F)F)c1.
What is the InChIKey of 2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline?
The InChIKey is XEIOECQXTLBKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N/c1-10-7-8-12(16)13(9-10)20-14(15(17,18)19)11-5-3-2-4-6-11/h2-9,14,20H,1H3.
What are the key properties of 2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline?
2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline has a molecular weight of 344.17 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline is sourced from PubChem (CID 82757456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).