2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline

C14H19BrF3N — CID 83144259

IUPAC2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
SMILESCC(CNc1ccc(C(F)(F)F)cc1Br)C(C)(C)C
InChIInChI=1S/C14H19BrF3N/c1-9(13(2,3)4)8-19-12-6-5-10(7-11(12)15)14(16,17)18/h5-7,9,19H,8H2,1-4H3
InChIKeyZZDXSHLHJIGLMJ-UHFFFAOYSA-N
MW338.21 g/mol
LogP5.56
Rot. Bonds3

About 2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline

2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline (PubChem CID 83144259) has the molecular formula C14H19BrF3N and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline.

Molecular Properties

Compound Name2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
PubChem CID83144259
Molecular FormulaC14H19BrF3N
Molecular Weight338.21 g/mol
Exact Mass337.07
IUPAC Name2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
SMILESCC(CNc1ccc(C(F)(F)F)cc1Br)C(C)(C)C
InChIInChI=1S/C14H19BrF3N/c1-9(13(2,3)4)8-19-12-6-5-10(7-11(12)15)14(16,17)18/h5-7,9,19H,8H2,1-4H3
InChIKeyZZDXSHLHJIGLMJ-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.21
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline?
The IUPAC name of 2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline (CID 83144259) is 2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline.
What is the SMILES notation for 2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline?
The canonical SMILES for 2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline is CC(CNc1ccc(C(F)(F)F)cc1Br)C(C)(C)C.
What is the InChIKey of 2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline?
The InChIKey is ZZDXSHLHJIGLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N/c1-9(13(2,3)4)8-19-12-6-5-10(7-11(12)15)14(16,17)18/h5-7,9,19H,8H2,1-4H3.
What are the key properties of 2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline?
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline has a molecular weight of 338.21 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline is sourced from PubChem (CID 83144259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).