4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline

C16H15BrF3N — CID 107082606

IUPAC4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline
SMILESCc1ccc(N(C)c2ccc(CBr)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15BrF3N/c1-11-3-6-13(7-4-11)21(2)14-8-5-12(10-17)15(9-14)16(18,19)20/h3-9H,10H2,1-2H3
InChIKeyGXDAKLFXPGMFLF-UHFFFAOYSA-N
MW358.20 g/mol
LogP5.68
Rot. Bonds3

About 4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline

4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline (PubChem CID 107082606) has the molecular formula C16H15BrF3N and a molecular weight of 358.20 g/mol. Its IUPAC name is 4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline
PubChem CID107082606
Molecular FormulaC16H15BrF3N
Molecular Weight358.20 g/mol
Exact Mass357.03
IUPAC Name4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline
SMILESCc1ccc(N(C)c2ccc(CBr)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15BrF3N/c1-11-3-6-13(7-4-11)21(2)14-8-5-12(10-17)15(9-14)16(18,19)20/h3-9H,10H2,1-2H3
InChIKeyGXDAKLFXPGMFLF-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)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
CID 107079849
4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline
CID 107082381
2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085533
4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline
CID 107082173
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994
4-N-[4-[4-(N,4-dimethylanilino)-N-methylanilino]phenyl]-1-N,4-N-dimethyl-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 90265189
3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile
CID 107081858
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
CID 145201928
4-(aminomethyl)-N-methyl-N-(3-methylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 43569586
1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
CID 67219835
4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 107081247
1-(fluoromethyl)-4-methyl-2-(trifluoromethyl)benzene
CID 91883597

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline (CID 107082606) is 4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline is Cc1ccc(N(C)c2ccc(CBr)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline?
The InChIKey is GXDAKLFXPGMFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N/c1-11-3-6-13(7-4-11)21(2)14-8-5-12(10-17)15(9-14)16(18,19)20/h3-9H,10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline?
4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(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-(4-methylphenyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 107082606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).