4-(tert-butylamino)-2,3,5-trifluorobenzonitrile

C11H11F3N2 — CID 178175300

IUPAC4-(tert-butylamino)-2,3,5-trifluorobenzonitrile
SMILESCC(C)(C)Nc1c(F)cc(C#N)c(F)c1F
InChIInChI=1S/C11H11F3N2/c1-11(2,3)16-10-7(12)4-6(5-15)8(13)9(10)14/h4,16H,1-3H3
InChIKeyJCZDGWBDBNNINA-UHFFFAOYSA-N
MW228.22 g/mol
LogP3.19
Rot. Bonds1

About 4-(tert-butylamino)-2,3,5-trifluorobenzonitrile

4-(tert-butylamino)-2,3,5-trifluorobenzonitrile (PubChem CID 178175300) has the molecular formula C11H11F3N2 and a molecular weight of 228.22 g/mol. Its IUPAC name is 4-(tert-butylamino)-2,3,5-trifluorobenzonitrile.

Molecular Properties

Compound Name4-(tert-butylamino)-2,3,5-trifluorobenzonitrile
PubChem CID178175300
Molecular FormulaC11H11F3N2
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name4-(tert-butylamino)-2,3,5-trifluorobenzonitrile
SMILESCC(C)(C)Nc1c(F)cc(C#N)c(F)c1F
InChIInChI=1S/C11H11F3N2/c1-11(2,3)16-10-7(12)4-6(5-15)8(13)9(10)14/h4,16H,1-3H3
InChIKeyJCZDGWBDBNNINA-UHFFFAOYSA-N
XLogP3.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-(tert-butylamino)-2,3,5-trifluorobenzonitrile 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-(tert-butylamino)-2,3,5-trifluorobenzonitrile?
The IUPAC name of 4-(tert-butylamino)-2,3,5-trifluorobenzonitrile (CID 178175300) is 4-(tert-butylamino)-2,3,5-trifluorobenzonitrile.
What is the SMILES notation for 4-(tert-butylamino)-2,3,5-trifluorobenzonitrile?
The canonical SMILES for 4-(tert-butylamino)-2,3,5-trifluorobenzonitrile is CC(C)(C)Nc1c(F)cc(C#N)c(F)c1F.
What is the InChIKey of 4-(tert-butylamino)-2,3,5-trifluorobenzonitrile?
The InChIKey is JCZDGWBDBNNINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2/c1-11(2,3)16-10-7(12)4-6(5-15)8(13)9(10)14/h4,16H,1-3H3.
What are the key properties of 4-(tert-butylamino)-2,3,5-trifluorobenzonitrile?
4-(tert-butylamino)-2,3,5-trifluorobenzonitrile has a molecular weight of 228.22 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-2,3,5-trifluorobenzonitrile is sourced from PubChem (CID 178175300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).