3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile

C14H18F3N3 — CID 81116637

IUPAC3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1ccc(N)cc1C(F)(F)F)CC(C)C#N
InChIInChI=1S/C14H18F3N3/c1-3-20(8-10(2)7-18)9-11-4-5-12(19)6-13(11)14(15,16)17/h4-6,10H,3,8-9,19H2,1-2H3
InChIKeyDVZFVGVFSVPCKB-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.27
Rot. Bonds5

About 3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile

3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile (PubChem CID 81116637) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile
PubChem CID81116637
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1ccc(N)cc1C(F)(F)F)CC(C)C#N
InChIInChI=1S/C14H18F3N3/c1-3-20(8-10(2)7-18)9-11-4-5-12(19)6-13(11)14(15,16)17/h4-6,10H,3,8-9,19H2,1-2H3
InChIKeyDVZFVGVFSVPCKB-UHFFFAOYSA-N
XLogP3.27
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile (CID 81116637) is 3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile is CCN(Cc1ccc(N)cc1C(F)(F)F)CC(C)C#N.
What is the InChIKey of 3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile?
The InChIKey is DVZFVGVFSVPCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c1-3-20(8-10(2)7-18)9-11-4-5-12(19)6-13(11)14(15,16)17/h4-6,10H,3,8-9,19H2,1-2H3.
What are the key properties of 3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile?
3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile has a molecular weight of 285.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 81116637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).