4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile

C15H17F3N4 — CID 133399650

IUPAC4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCC2CN3CCN2CC3)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N4/c16-15(17,18)14-7-12(2-1-11(14)8-19)20-9-13-10-21-3-5-22(13)6-4-21/h1-2,7,13,20H,3-6,9-10H2
InChIKeyBMSSONROYQWHTN-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.99
Rot. Bonds3

About 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile

4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 133399650) has the molecular formula C15H17F3N4 and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID133399650
Molecular FormulaC15H17F3N4
Molecular Weight310.32 g/mol
Exact Mass310.14
IUPAC Name4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCC2CN3CCN2CC3)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N4/c16-15(17,18)14-7-12(2-1-11(14)8-19)20-9-13-10-21-3-5-22(13)6-4-21/h1-2,7,13,20H,3-6,9-10H2
InChIKeyBMSSONROYQWHTN-UHFFFAOYSA-N
XLogP1.99
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
CID 97309137
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 115625277
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 63902497
4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 107488975

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile (CID 133399650) is 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCC2CN3CCN2CC3)cc1C(F)(F)F.
What is the InChIKey of 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is BMSSONROYQWHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4/c16-15(17,18)14-7-12(2-1-11(14)8-19)20-9-13-10-21-3-5-22(13)6-4-21/h1-2,7,13,20H,3-6,9-10H2.
What are the key properties of 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile?
4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 310.32 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133399650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).