4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid

C15H18F3N3O2 — CID 69279519

IUPAC4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(CNC2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3.C2HF3O2/c14-9-11-1-3-12(4-2-11)10-16-13-5-7-15-8-6-13;3-2(4,5)1(6)7/h1-4,13,15-16H,5-8,10H2;(H,6,7)
InChIKeyFBVCVJZFDSOTOC-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.03
Rot. Bonds3

About 4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid

4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 69279519) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID69279519
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(CNC2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3.C2HF3O2/c14-9-11-1-3-12(4-2-11)10-16-13-5-7-15-8-6-13;3-2(4,5)1(6)7/h1-4,13,15-16H,5-8,10H2;(H,6,7)
InChIKeyFBVCVJZFDSOTOC-UHFFFAOYSA-N
XLogP2.03
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411450
N-(3-aminopropyl)-N'-[3-(benzylamino)propyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 44372225
1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536486
1-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536488
1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536500
1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536502
1-hexyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536504
3-[[(1-Hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 44536506
N,N'-bis[3-(benzylamino)propyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 391190
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536490
(3-Aminopropyl)dibenzylamine; trifluoroacetic acid
CID 49796754

Frequently Asked Questions

What is the IUPAC name of 4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 69279519) is 4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(CNC2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is FBVCVJZFDSOTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3.C2HF3O2/c14-9-11-1-3-12(4-2-11)10-16-13-5-7-15-8-6-13;3-2(4,5)1(6)7/h1-4,13,15-16H,5-8,10H2;(H,6,7).
What are the key properties of 4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 329.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69279519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).