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

C18H27F3N2 — CID 145394495

IUPACethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)C(F)(F)F.CC
InChIInChI=1S/C16H21F3N2.C2H6/c1-4-14(16(17,18)19)11-13(2)12-21-9-6-15(3,5-8-20)7-10-21;1-2/h4,11H,1-2,5-7,9-10,12H2,3H3;1-2H3/b14-11+;
InChIKeyPXFHZBHJTOPFEK-JHGYPSGKSA-N
MW328.42 g/mol
LogP5.26
Rot. Bonds5

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

ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile (PubChem CID 145394495) has the molecular formula C18H27F3N2 and a molecular weight of 328.42 g/mol. Its IUPAC name is ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
PubChem CID145394495
Molecular FormulaC18H27F3N2
Molecular Weight328.42 g/mol
Exact Mass328.21
IUPAC Nameethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)C(F)(F)F.CC
InChIInChI=1S/C16H21F3N2.C2H6/c1-4-14(16(17,18)19)11-13(2)12-21-9-6-15(3,5-8-20)7-10-21;1-2/h4,11H,1-2,5-7,9-10,12H2,3H3;1-2H3/b14-11+;
InChIKeyPXFHZBHJTOPFEK-JHGYPSGKSA-N
XLogP5.26
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile (CID 145394495) is ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile is C=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)C(F)(F)F.CC.
What is the InChIKey of ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The InChIKey is PXFHZBHJTOPFEK-JHGYPSGKSA-N. The full InChI is InChI=1S/C16H21F3N2.C2H6/c1-4-14(16(17,18)19)11-13(2)12-21-9-6-15(3,5-8-20)7-10-21;1-2/h4,11H,1-2,5-7,9-10,12H2,3H3;1-2H3/b14-11+;.
What are the key properties of ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile has a molecular weight of 328.42 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).