4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline

C14H19BrF3N — CID 107082381

IUPAC4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline
SMILESCN(CC(C)(C)C)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C14H19BrF3N/c1-13(2,3)9-19(4)11-6-5-10(8-15)12(7-11)14(16,17)18/h5-7H,8-9H2,1-4H3
InChIKeyLUYGKYSSGULJSM-UHFFFAOYSA-N
MW338.21 g/mol
LogP5.08
Rot. Bonds3

About 4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline

4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline (PubChem CID 107082381) has the molecular formula C14H19BrF3N and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline
PubChem CID107082381
Molecular FormulaC14H19BrF3N
Molecular Weight338.21 g/mol
Exact Mass337.07
IUPAC Name4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline
SMILESCN(CC(C)(C)C)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C14H19BrF3N/c1-13(2,3)9-19(4)11-6-5-10(8-15)12(7-11)14(16,17)18/h5-7H,8-9H2,1-4H3
InChIKeyLUYGKYSSGULJSM-UHFFFAOYSA-N
XLogP5.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.21
LogP ≤ 55.08
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-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline
CID 107082606
2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085533
4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 107081247
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994
4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline
CID 107082173
3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile
CID 107081858
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
CID 145201928
4-N-(2,2-dimethylpropyl)-4-N-methylbenzene-1,2,4-triamine
CID 106750670
4-(aminomethyl)-N-methyl-N-(3-methylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 43569586
2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline
CID 107082376
1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
CID 67219835

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline (CID 107082381) is 4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline is CN(CC(C)(C)C)c1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline?
The InChIKey is LUYGKYSSGULJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N/c1-13(2,3)9-19(4)11-6-5-10(8-15)12(7-11)14(16,17)18/h5-7H,8-9H2,1-4H3.
What are the key properties of 4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline?
4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline has a molecular weight of 338.21 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 107082381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).