ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile

C18H25F3N2O — CID 145394661

IUPACethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile
SMILESCC.CC1(CC#N)CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3N2O.C2H6/c1-15(5-8-20)6-9-21(10-7-15)12-13-3-2-4-14(11-13)22-16(17,18)19;1-2/h2-4,11H,5-7,9-10,12H2,1H3;1-2H3
InChIKeyUJXGLJNTXULWQB-UHFFFAOYSA-N
MW342.41 g/mol
LogP5.13
Rot. Bonds4

About ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile

ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile (PubChem CID 145394661) has the molecular formula C18H25F3N2O and a molecular weight of 342.41 g/mol. Its IUPAC name is ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile
PubChem CID145394661
Molecular FormulaC18H25F3N2O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Nameethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile
SMILESCC.CC1(CC#N)CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3N2O.C2H6/c1-15(5-8-20)6-9-21(10-7-15)12-13-3-2-4-14(11-13)22-16(17,18)19;1-2/h2-4,11H,5-7,9-10,12H2,1H3;1-2H3
InChIKeyUJXGLJNTXULWQB-UHFFFAOYSA-N
XLogP5.13
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
2-[1-[(4-benzylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile;ethane
CID 145395264
2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394409
N-[3-[[4-(cyanomethyl)-4-methylpiperidin-1-yl]methyl]phenyl]ethanesulfonamide
CID 147386176
ethane;2-[4-methyl-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
CID 145395051
2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 517906
ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile
CID 145395121
1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91921752
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 138381001
1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 74229094
[3-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 120772767

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile (CID 145394661) is ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile is CC.CC1(CC#N)CCN(Cc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile?
The InChIKey is UJXGLJNTXULWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O.C2H6/c1-15(5-8-20)6-9-21(10-7-15)12-13-3-2-4-14(11-13)22-16(17,18)19;1-2/h2-4,11H,5-7,9-10,12H2,1H3;1-2H3.
What are the key properties of ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile?
ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile has a molecular weight of 342.41 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).