2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile

C16H18F3N3 — CID 162606668

IUPAC2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile
SMILESC=NC1(CC#N)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3N3/c1-21-15(6-9-20)7-10-22(11-8-15)12-13-2-4-14(5-3-13)16(17,18)19/h2-5H,1,6-8,10-12H2
InChIKeyZPXNZLGIJVQXPG-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.65
Rot. Bonds4

About 2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile

2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile (PubChem CID 162606668) has the molecular formula C16H18F3N3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile
PubChem CID162606668
Molecular FormulaC16H18F3N3
Molecular Weight309.33 g/mol
Exact Mass309.15
IUPAC Name2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile
SMILESC=NC1(CC#N)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3N3/c1-21-15(6-9-20)7-10-22(11-8-15)12-13-2-4-14(5-3-13)16(17,18)19/h2-5H,1,6-8,10-12H2
InChIKeyZPXNZLGIJVQXPG-UHFFFAOYSA-N
XLogP3.65
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504
N,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 115304018
1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 63386669
4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile
CID 78946009
[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 55209715
2,2-difluoro-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octane
CID 172905724
2-(2-hydroxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70712571
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
2-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]acetonitrile
CID 86725930
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
6-methyl-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875623
1-[(E)-3-phenylprop-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1067952

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile (CID 162606668) is 2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile is C=NC1(CC#N)CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile?
The InChIKey is ZPXNZLGIJVQXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3/c1-21-15(6-9-20)7-10-22(11-8-15)12-13-2-4-14(5-3-13)16(17,18)19/h2-5H,1,6-8,10-12H2.
What are the key properties of 2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile?
2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile has a molecular weight of 309.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 162606668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).