acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile

About acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile

acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile (PubChem CID 145394701) has the molecular formula C20H30F3N3S and a molecular weight of 401.54 g/mol. Its IUPAC name is acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name	acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
PubChem CID	145394701
Molecular Formula	C20H30F3N3S
Molecular Weight	401.54 g/mol
Exact Mass	401.21
IUPAC Name	acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILES	C=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)SC(F)(F)F.CC.CC#N
InChI	InChI=1S/C16H21F3N2S.C2H3N.C2H6/c1-4-14(22-16(17,18)19)11-13(2)12-21-9-6-15(3,5-8-20)7-10-21;1-2-3;1-2/h4,11H,1-2,5-7,9-10,12H2,3H3;1H3;1-2H3/b14-11+;;
InChIKey	XOPVJAWLTYENPY-IVKCLRODSA-N
XLogP	6.44
TPSA	50.82 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?

The IUPAC name of acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile (CID 145394701) is acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile.

What is the SMILES notation for acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?

The canonical SMILES for acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile is C=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)SC(F)(F)F.CC.CC#N.

What is the InChIKey of acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?

The InChIKey is XOPVJAWLTYENPY-IVKCLRODSA-N. The full InChI is InChI=1S/C16H21F3N2S.C2H3N.C2H6/c1-4-14(22-16(17,18)19)11-13(2)12-21-9-6-15(3,5-8-20)7-10-21;1-2-3;1-2/h4,11H,1-2,5-7,9-10,12H2,3H3;1H3;1-2H3/b14-11+;;.

What are the key properties of acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?

acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile has a molecular weight of 401.54 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).