2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile

C12H20F3N3 — CID 103367832

IUPAC2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN1CCC(N(C)CC(C#N)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3/c1-3-18-6-4-11(5-7-18)17(2)9-10(8-16)12(13,14)15/h10-11H,3-7,9H2,1-2H3
InChIKeyLQZUSPWCYQKUPE-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.10
Rot. Bonds4

About 2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile

2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367832) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367832
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC Name2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN1CCC(N(C)CC(C#N)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3/c1-3-18-6-4-11(5-7-18)17(2)9-10(8-16)12(13,14)15/h10-11H,3-7,9H2,1-2H3
InChIKeyLQZUSPWCYQKUPE-UHFFFAOYSA-N
XLogP2.10
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 80996014
N-(2,2-dimethoxyethyl)-1-ethyl-N-methylpiperidin-4-amine
CID 66221902
2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369356
1-(ethylamino)-3-[(1-ethylpiperidin-4-yl)-methylamino]propan-2-ol
CID 55004070
N-[2-(bromomethyl)pentyl]-1-ethyl-N-methylpiperidin-4-amine
CID 65011364
ethane;N'-(1-ethylpiperidin-4-yl)-N'-methylmethanediamine
CID 142615692
1-cyclohexyl-N'-(1-ethylpiperidin-4-yl)-N,N'-dimethylethane-1,2-diamine
CID 104745568
3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
CID 55004402
2-[[4-(aminomethyl)piperidin-1-yl]methyl]-3,3,3-trifluoropropanenitrile
CID 103371723
N'-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 107520485
1-N-(1-ethylpiperidin-4-yl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 62845854
1-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenoxypropan-2-ol
CID 111106340

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367832) is 2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile is CCN1CCC(N(C)CC(C#N)C(F)(F)F)CC1.
What is the InChIKey of 2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is LQZUSPWCYQKUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-3-18-6-4-11(5-7-18)17(2)9-10(8-16)12(13,14)15/h10-11H,3-7,9H2,1-2H3.
What are the key properties of 2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 263.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).