4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline

C16H15BrF3N — CID 107082578

IUPAC4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline
SMILESCc1ccccc1N(C)c1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C16H15BrF3N/c1-11-5-3-4-6-14(11)21(2)15-8-7-12(10-17)9-13(15)16(18,19)20/h3-9H,10H2,1-2H3
InChIKeyFLANMWYDZBRTSY-UHFFFAOYSA-N
MW358.20 g/mol
LogP5.68
Rot. Bonds3

About 4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline

4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline (PubChem CID 107082578) has the molecular formula C16H15BrF3N and a molecular weight of 358.20 g/mol. Its IUPAC name is 4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline
PubChem CID107082578
Molecular FormulaC16H15BrF3N
Molecular Weight358.20 g/mol
Exact Mass357.03
IUPAC Name4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline
SMILESCc1ccccc1N(C)c1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C16H15BrF3N/c1-11-5-3-4-6-14(11)21(2)15-8-7-12(10-17)9-13(15)16(18,19)20/h3-9H,10H2,1-2H3
InChIKeyFLANMWYDZBRTSY-UHFFFAOYSA-N
XLogP5.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.20
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene
CID 63535396
4-(bromomethyl)-N-methyl-N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 107080359
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline
CID 107082138
4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline
CID 107080462
4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline
CID 107079764
4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 107081236
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
2-(bromomethyl)-3-fluoro-N-methyl-N-(2-methylphenyl)aniline
CID 114065440
4-(bromomethyl)-1-iodo-2-(trifluoromethyl)benzene
CID 98041510
4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)benzene
CID 55204720
1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene
CID 107087012
4-(bromomethyl)-1-(2-fluorophenoxy)-2-(trifluoromethyl)benzene
CID 107086881

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline (CID 107082578) is 4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline is Cc1ccccc1N(C)c1ccc(CBr)cc1C(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline?
The InChIKey is FLANMWYDZBRTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N/c1-11-5-3-4-6-14(11)21(2)15-8-7-12(10-17)9-13(15)16(18,19)20/h3-9H,10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline?
4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline has a molecular weight of 358.20 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107082578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).