4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile

C11H8F3N3 — CID 65483966

IUPAC4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#CCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3/c12-11(13,14)10-6-9(17-5-1-4-15)3-2-8(10)7-16/h2-3,6,17H,1,5H2
InChIKeyTVUNPVPUQRUYQD-UHFFFAOYSA-N
MW239.20 g/mol
LogP2.90
Rot. Bonds3

About 4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile

4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 65483966) has the molecular formula C11H8F3N3 and a molecular weight of 239.20 g/mol. Its IUPAC name is 4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID65483966
Molecular FormulaC11H8F3N3
Molecular Weight239.20 g/mol
Exact Mass239.07
IUPAC Name4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#CCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3/c12-11(13,14)10-6-9(17-5-1-4-15)3-2-8(10)7-16/h2-3,6,17H,1,5H2
InChIKeyTVUNPVPUQRUYQD-UHFFFAOYSA-N
XLogP2.90
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile (CID 65483966) is 4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile is N#CCCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is TVUNPVPUQRUYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3/c12-11(13,14)10-6-9(17-5-1-4-15)3-2-8(10)7-16/h2-3,6,17H,1,5H2.
What are the key properties of 4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile?
4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 239.20 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 65483966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).