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

C16H21F3N2S — CID 145394702

IUPAC2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)SC(F)(F)F
InChIInChI=1S/C16H21F3N2S/c1-4-14(22-16(17,18)19)11-13(2)12-21-9-6-15(3,5-8-20)7-10-21/h4,11H,1-2,5-7,9-10,12H2,3H3/b14-11+
InChIKeyLOVRHZORWQHKMX-SDNWHVSQSA-N
MW330.42 g/mol
LogP4.88
Rot. Bonds6

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

2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile (PubChem CID 145394702) has the molecular formula C16H21F3N2S and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
PubChem CID145394702
Molecular FormulaC16H21F3N2S
Molecular Weight330.42 g/mol
Exact Mass330.14
IUPAC Name2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)SC(F)(F)F
InChIInChI=1S/C16H21F3N2S/c1-4-14(22-16(17,18)19)11-13(2)12-21-9-6-15(3,5-8-20)7-10-21/h4,11H,1-2,5-7,9-10,12H2,3H3/b14-11+
InChIKeyLOVRHZORWQHKMX-SDNWHVSQSA-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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Related Compounds

1-ethyl-4-[(3Z)-4-(trifluoromethyl)hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile
CID 144192221
ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394495
2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394517
acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394701
ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
CID 145394873
ethane;2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145395157
ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
CID 145395219
2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394496
2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394629
2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
CID 145394874
2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145395029
2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145395158

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile (CID 145394702) is 2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 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.
What is the InChIKey of 2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The InChIKey is LOVRHZORWQHKMX-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H21F3N2S/c1-4-14(22-16(17,18)19)11-13(2)12-21-9-6-15(3,5-8-20)7-10-21/h4,11H,1-2,5-7,9-10,12H2,3H3/b14-11+.
What are the key properties of 2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
2-[4-methyl-1-[(3E)-2-methylidene-4-(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-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).