3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C21H30F3N3O2 — CID 44536506

IUPAC3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2cccc(C#N)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3.C2HF3O2/c1-2-3-4-5-11-22-12-9-19(10-13-22)21-16-18-8-6-7-17(14-18)15-20;3-2(4,5)1(6)7/h6-8,14,19,21H,2-5,9-13,16H2,1H3;(H,6,7)
InChIKeyWXVMQERNKVQOPR-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.33
Rot. Bonds8

About 3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid

3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 44536506) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID44536506
Molecular FormulaC21H30F3N3O2
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Name3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2cccc(C#N)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3.C2HF3O2/c1-2-3-4-5-11-22-12-9-19(10-13-22)21-16-18-8-6-7-17(14-18)15-20;3-2(4,5)1(6)7/h6-8,14,19,21H,2-5,9-13,16H2,1H3;(H,6,7)
InChIKeyWXVMQERNKVQOPR-UHFFFAOYSA-N
XLogP4.33
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;3-[[2-methylpropyl(piperidin-4-yl)amino]methyl]benzonitrile
CID 44411098
(E)-but-2-enedioic acid;4-[[2-methylpropyl(piperidin-4-yl)amino]methyl]benzonitrile
CID 44411205
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411448
N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534700
1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534704
N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534720
N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534722
1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534724
1-benzyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534726
1-benzyl-N-[[4-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534740
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44536005
1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536486

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 44536506) is 3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid is CCCCCCN1CCC(NCc2cccc(C#N)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is WXVMQERNKVQOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3.C2HF3O2/c1-2-3-4-5-11-22-12-9-19(10-13-22)21-16-18-8-6-7-17(14-18)15-20;3-2(4,5)1(6)7/h6-8,14,19,21H,2-5,9-13,16H2,1H3;(H,6,7).
What are the key properties of 3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 413.48 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).