acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile

C27H45FN2 — CID 143127993

IUPACacetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
SMILESC#C.C=CC=C=C/C(F)=C\C.CC.CC.CC1CCCN(C2CCC(C#N)CC2)C1
InChIInChI=1S/C13H22N2.C8H9F.2C2H6.C2H2/c1-11-3-2-8-15(10-11)13-6-4-12(9-14)5-7-13;1-3-5-6-7-8(9)4-2;3*1-2/h11-13H,2-8,10H2,1H3;3-5,7H,1H2,2H3;2*1-2H3;1-2H/b;8-4+;;;
InChIKeyWDXDSXDSZHJVRV-AUWNGOJYSA-N
MW416.67 g/mol
LogP7.86
Rot. Bonds3

About acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile

acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 143127993) has the molecular formula C27H45FN2 and a molecular weight of 416.67 g/mol. Its IUPAC name is acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Nameacetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
PubChem CID143127993
Molecular FormulaC27H45FN2
Molecular Weight416.67 g/mol
Exact Mass416.36
IUPAC Nameacetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
SMILESC#C.C=CC=C=C/C(F)=C\C.CC.CC.CC1CCCN(C2CCC(C#N)CC2)C1
InChIInChI=1S/C13H22N2.C8H9F.2C2H6.C2H2/c1-11-3-2-8-15(10-11)13-6-4-12(9-14)5-7-13;1-3-5-6-7-8(9)4-2;3*1-2/h11-13H,2-8,10H2,1H3;3-5,7H,1H2,2H3;2*1-2H3;1-2H/b;8-4+;;;
InChIKeyWDXDSXDSZHJVRV-AUWNGOJYSA-N
XLogP7.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile (CID 143127993) is acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile is C#C.C=CC=C=C/C(F)=C\C.CC.CC.CC1CCCN(C2CCC(C#N)CC2)C1.
What is the InChIKey of acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is WDXDSXDSZHJVRV-AUWNGOJYSA-N. The full InChI is InChI=1S/C13H22N2.C8H9F.2C2H6.C2H2/c1-11-3-2-8-15(10-11)13-6-4-12(9-14)5-7-13;1-3-5-6-7-8(9)4-2;3*1-2/h11-13H,2-8,10H2,1H3;3-5,7H,1H2,2H3;2*1-2H3;1-2H/b;8-4+;;;.
What are the key properties of acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile?
acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 416.67 g/mol, XLogP of 7.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;(6E)-6-fluoroocta-1,3,4,6-tetraene;4-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 143127993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).