4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline

C15H13BrF3N — CID 43226909

IUPAC4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline
SMILESCC(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C15H13BrF3N/c1-10(11-5-3-2-4-6-11)20-12-7-8-14(16)13(9-12)15(17,18)19/h2-10,20H,1H3
InChIKeyWHKBQCXIURERMN-UHFFFAOYSA-N
MW344.17 g/mol
LogP5.64
Rot. Bonds3

About 4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline

4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline (PubChem CID 43226909) has the molecular formula C15H13BrF3N and a molecular weight of 344.17 g/mol. Its IUPAC name is 4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline
PubChem CID43226909
Molecular FormulaC15H13BrF3N
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline
SMILESCC(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C15H13BrF3N/c1-10(11-5-3-2-4-6-11)20-12-7-8-14(16)13(9-12)15(17,18)19/h2-10,20H,1H3
InChIKeyWHKBQCXIURERMN-UHFFFAOYSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.17
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline (CID 43226909) is 4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline is CC(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline?
The InChIKey is WHKBQCXIURERMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N/c1-10(11-5-3-2-4-6-11)20-12-7-8-14(16)13(9-12)15(17,18)19/h2-10,20H,1H3.
What are the key properties of 4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline?
4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline has a molecular weight of 344.17 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-phenylethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43226909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).