4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline

C13H17BrF3N — CID 43680361

IUPAC4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline
SMILESCCC(C)C(C)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H17BrF3N/c1-4-8(2)9(3)18-10-5-6-12(14)11(7-10)13(15,16)17/h5-9,18H,4H2,1-3H3
InChIKeyMOHTYPDBLSGHSY-UHFFFAOYSA-N
MW324.18 g/mol
LogP5.31
Rot. Bonds4

About 4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline

4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline (PubChem CID 43680361) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline
PubChem CID43680361
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline
SMILESCCC(C)C(C)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H17BrF3N/c1-4-8(2)9(3)18-10-5-6-12(14)11(7-10)13(15,16)17/h5-9,18H,4H2,1-3H3
InChIKeyMOHTYPDBLSGHSY-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.18
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline (CID 43680361) is 4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline is CCC(C)C(C)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline?
The InChIKey is MOHTYPDBLSGHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-4-8(2)9(3)18-10-5-6-12(14)11(7-10)13(15,16)17/h5-9,18H,4H2,1-3H3.
What are the key properties of 4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline?
4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline has a molecular weight of 324.18 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methylpentan-2-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43680361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).