2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile

C15H20F3N3 — CID 79665659

IUPAC2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESCCN(CC(C)(C)CN)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C15H20F3N3/c1-4-21(10-14(2,3)9-20)13-6-5-12(15(16,17)18)7-11(13)8-19/h5-7H,4,9-10,20H2,1-3H3
InChIKeyFRFHICXZQXFZSL-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.39
Rot. Bonds5

About 2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile

2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 79665659) has the molecular formula C15H20F3N3 and a molecular weight of 299.34 g/mol. Its IUPAC name is 2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID79665659
Molecular FormulaC15H20F3N3
Molecular Weight299.34 g/mol
Exact Mass299.16
IUPAC Name2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESCCN(CC(C)(C)CN)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C15H20F3N3/c1-4-21(10-14(2,3)9-20)13-6-5-12(15(16,17)18)7-11(13)8-19/h5-7H,4,9-10,20H2,1-3H3
InChIKeyFRFHICXZQXFZSL-UHFFFAOYSA-N
XLogP3.39
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile (CID 79665659) is 2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile is CCN(CC(C)(C)CN)c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is FRFHICXZQXFZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3/c1-4-21(10-14(2,3)9-20)13-6-5-12(15(16,17)18)7-11(13)8-19/h5-7H,4,9-10,20H2,1-3H3.
What are the key properties of 2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile?
2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 299.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 79665659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).