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

C16H21F3N2S — CID 145395158

IUPAC2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C(/C=C\C(=C)SC(F)(F)F)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C16H21F3N2S/c1-13(4-5-14(2)22-16(17,18)19)12-21-10-7-15(3,6-9-20)8-11-21/h4-5H,1-2,6-8,10-12H2,3H3/b5-4-
InChIKeyZIWMKUNGEZPKDH-PLNGDYQASA-N
MW330.42 g/mol
LogP4.88
Rot. Bonds6

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

2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile (PubChem CID 145395158) has the molecular formula C16H21F3N2S and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
PubChem CID145395158
Molecular FormulaC16H21F3N2S
Molecular Weight330.42 g/mol
Exact Mass330.14
IUPAC Name2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C(/C=C\C(=C)SC(F)(F)F)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C16H21F3N2S/c1-13(4-5-14(2)22-16(17,18)19)12-21-10-7-15(3,6-9-20)8-11-21/h4-5H,1-2,6-8,10-12H2,3H3/b5-4-
InChIKeyZIWMKUNGEZPKDH-PLNGDYQASA-N
XLogP4.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile (CID 145395158) is 2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile is C=C(/C=C\C(=C)SC(F)(F)F)CN1CCC(C)(CC#N)CC1.
What is the InChIKey of 2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The InChIKey is ZIWMKUNGEZPKDH-PLNGDYQASA-N. The full InChI is InChI=1S/C16H21F3N2S/c1-13(4-5-14(2)22-16(17,18)19)12-21-10-7-15(3,6-9-20)8-11-21/h4-5H,1-2,6-8,10-12H2,3H3/b5-4-.
What are the key properties of 2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile has a molecular weight of 330.42 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145395158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).