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

C15H21BrF3N — CID 107082138

IUPAC4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline
SMILESCC(N(C)c1ccc(CBr)cc1C(F)(F)F)C(C)(C)C
InChIInChI=1S/C15H21BrF3N/c1-10(14(2,3)4)20(5)13-7-6-11(9-16)8-12(13)15(17,18)19/h6-8,10H,9H2,1-5H3
InChIKeyVZSWYYZDMQWQFP-UHFFFAOYSA-N
MW352.24 g/mol
LogP5.47
Rot. Bonds3

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

4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline (PubChem CID 107082138) has the molecular formula C15H21BrF3N and a molecular weight of 352.24 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline
PubChem CID107082138
Molecular FormulaC15H21BrF3N
Molecular Weight352.24 g/mol
Exact Mass351.08
IUPAC Name4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline
SMILESCC(N(C)c1ccc(CBr)cc1C(F)(F)F)C(C)(C)C
InChIInChI=1S/C15H21BrF3N/c1-10(14(2,3)4)20(5)13-7-6-11(9-16)8-12(13)15(17,18)19/h6-8,10H,9H2,1-5H3
InChIKeyVZSWYYZDMQWQFP-UHFFFAOYSA-N
XLogP5.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.24
LogP ≤ 55.47
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-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline
CID 107080462
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 107082142
4-(bromomethyl)-N-methyl-N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 107080359
4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline
CID 63565676
4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline
CID 107082578
4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline
CID 107079764
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
4-(aminomethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 112662366
4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 107081236
4-(bromomethyl)-1-iodo-2-(trifluoromethyl)benzene
CID 98041510
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 65479619
4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 81143688

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline (CID 107082138) is 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline is CC(N(C)c1ccc(CBr)cc1C(F)(F)F)C(C)(C)C.
What is the InChIKey of 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline?
The InChIKey is VZSWYYZDMQWQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF3N/c1-10(14(2,3)4)20(5)13-7-6-11(9-16)8-12(13)15(17,18)19/h6-8,10H,9H2,1-5H3.
What are the key properties of 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline?
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline has a molecular weight of 352.24 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107082138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).