2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline

C15H9BrF3N — CID 143581893

IUPAC2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESFC(F)(F)c1ccc(Nc2ccccc2C#CBr)cc1
InChIInChI=1S/C15H9BrF3N/c16-10-9-11-3-1-2-4-14(11)20-13-7-5-12(6-8-13)15(17,18)19/h1-8,20H
InChIKeyNNDXWYNIRNMTNC-UHFFFAOYSA-N
MW340.14 g/mol
LogP5.15
Rot. Bonds2

About 2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline

2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 143581893) has the molecular formula C15H9BrF3N and a molecular weight of 340.14 g/mol. Its IUPAC name is 2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID143581893
Molecular FormulaC15H9BrF3N
Molecular Weight340.14 g/mol
Exact Mass338.99
IUPAC Name2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESFC(F)(F)c1ccc(Nc2ccccc2C#CBr)cc1
InChIInChI=1S/C15H9BrF3N/c16-10-9-11-3-1-2-4-14(11)20-13-7-5-12(6-8-13)15(17,18)19/h1-8,20H
InChIKeyNNDXWYNIRNMTNC-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.14
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(trifluoromethyl)anilino]phenyl]methanediol
CID 166685653
2-(4-bromophenyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 169108707
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
ethane;4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 144664157
[4-[2-[4-(trifluoromethyl)anilino]phenyl]phenyl]cyanamide
CID 175923781
2-ethynyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 135372433
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284
2-(1,1-dichloroprop-1-en-2-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 11617162
1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide
CID 90291612
3-(2-anilinophenyl)prop-2-yn-1-ol
CID 169485761
2-(1-nitrosoethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 91021616
1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 135073242

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline (CID 143581893) is 2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline is FC(F)(F)c1ccc(Nc2ccccc2C#CBr)cc1.
What is the InChIKey of 2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is NNDXWYNIRNMTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N/c16-10-9-11-3-1-2-4-14(11)20-13-7-5-12(6-8-13)15(17,18)19/h1-8,20H.
What are the key properties of 2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline?
2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 340.14 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 143581893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).