3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile

C11H8F6N2 — CID 137362388

IUPAC3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile
SMILESN#CCC(c1ccc(N)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F6N2/c12-10(13,14)9(5-6-18,11(15,16)17)7-1-3-8(19)4-2-7/h1-4H,5,19H2
InChIKeyWAWDOWJTKGLDEA-UHFFFAOYSA-N
MW282.19 g/mol
LogP3.54
Rot. Bonds2

About 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile

3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile (PubChem CID 137362388) has the molecular formula C11H8F6N2 and a molecular weight of 282.19 g/mol. Its IUPAC name is 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile.

Molecular Properties

Compound Name3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile
PubChem CID137362388
Molecular FormulaC11H8F6N2
Molecular Weight282.19 g/mol
Exact Mass282.06
IUPAC Name3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile
SMILESN#CCC(c1ccc(N)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F6N2/c12-10(13,14)9(5-6-18,11(15,16)17)7-1-3-8(19)4-2-7/h1-4H,5,19H2
InChIKeyWAWDOWJTKGLDEA-UHFFFAOYSA-N
XLogP3.54
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile?
The IUPAC name of 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile (CID 137362388) is 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile.
What is the SMILES notation for 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile?
The canonical SMILES for 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile is N#CCC(c1ccc(N)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile?
The InChIKey is WAWDOWJTKGLDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6N2/c12-10(13,14)9(5-6-18,11(15,16)17)7-1-3-8(19)4-2-7/h1-4H,5,19H2.
What are the key properties of 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile?
3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile has a molecular weight of 282.19 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile is sourced from PubChem (CID 137362388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).