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

C18H27F3N2S — CID 145395157

IUPACethane;2-[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.CC
InChIInChI=1S/C16H21F3N2S.C2H6/c1-13(4-5-14(2)22-16(17,18)19)12-21-10-7-15(3,6-9-20)8-11-21;1-2/h4-5H,1-2,6-8,10-12H2,3H3;1-2H3/b5-4-;
InChIKeyPDJAGEFFLIEESG-MKWAYWHRSA-N
MW360.49 g/mol
LogP5.91
Rot. Bonds6

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

ethane;2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile (PubChem CID 145395157) has the molecular formula C18H27F3N2S and a molecular weight of 360.49 g/mol. Its IUPAC name is ethane;2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
PubChem CID145395157
Molecular FormulaC18H27F3N2S
Molecular Weight360.49 g/mol
Exact Mass360.18
IUPAC Nameethane;2-[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.CC
InChIInChI=1S/C16H21F3N2S.C2H6/c1-13(4-5-14(2)22-16(17,18)19)12-21-10-7-15(3,6-9-20)8-11-21;1-2/h4-5H,1-2,6-8,10-12H2,3H3;1-2H3/b5-4-;
InChIKeyPDJAGEFFLIEESG-MKWAYWHRSA-N
XLogP5.91
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.91
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,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-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394702
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 ethane;2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile (CID 145395157) is ethane;2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The InChIKey is PDJAGEFFLIEESG-MKWAYWHRSA-N. The full InChI is InChI=1S/C16H21F3N2S.C2H6/c1-13(4-5-14(2)22-16(17,18)19)12-21-10-7-15(3,6-9-20)8-11-21;1-2/h4-5H,1-2,6-8,10-12H2,3H3;1-2H3/b5-4-;.
What are the key properties of ethane;2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
ethane;2-[4-methyl-1-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile has a molecular weight of 360.49 g/mol, XLogP of 5.91, 6 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-[(3Z)-2-methylidene-5-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145395157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).