ethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile

C17H27FN2 — CID 145394516

IUPACethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C(F)/C=C\C(=C)CN1CCC(C)(CC#N)CC1.CC
InChIInChI=1S/C15H21FN2.C2H6/c1-13(4-5-14(2)16)12-18-10-7-15(3,6-9-17)8-11-18;1-2/h4-5H,1-2,6-8,10-12H2,3H3;1-2H3/b5-4-;
InChIKeyXGVJJTUJHBOTHU-MKWAYWHRSA-N
MW278.41 g/mol
LogP4.62
Rot. Bonds5

About ethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile

ethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145394516) has the molecular formula C17H27FN2 and a molecular weight of 278.41 g/mol. Its IUPAC name is ethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145394516
Molecular FormulaC17H27FN2
Molecular Weight278.41 g/mol
Exact Mass278.22
IUPAC Nameethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C(F)/C=C\C(=C)CN1CCC(C)(CC#N)CC1.CC
InChIInChI=1S/C15H21FN2.C2H6/c1-13(4-5-14(2)16)12-18-10-7-15(3,6-9-17)8-11-18;1-2/h4-5H,1-2,6-8,10-12H2,3H3;1-2H3/b5-4-;
InChIKeyXGVJJTUJHBOTHU-MKWAYWHRSA-N
XLogP4.62
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 54.62
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-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145394516) is ethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile is C=C(F)/C=C\C(=C)CN1CCC(C)(CC#N)CC1.CC.
What is the InChIKey of ethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is XGVJJTUJHBOTHU-MKWAYWHRSA-N. The full InChI is InChI=1S/C15H21FN2.C2H6/c1-13(4-5-14(2)16)12-18-10-7-15(3,6-9-17)8-11-18;1-2/h4-5H,1-2,6-8,10-12H2,3H3;1-2H3/b5-4-;.
What are the key properties of ethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
ethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 278.41 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).