ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine

C16H27F3N2 — CID 144962807

IUPACethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine
SMILESC=C/C=C(\C=C)C(NC1CCN(C)CC1)C(F)(F)F.CC
InChIInChI=1S/C14H21F3N2.C2H6/c1-4-6-11(5-2)13(14(15,16)17)18-12-7-9-19(3)10-8-12;1-2/h4-6,12-13,18H,1-2,7-10H2,3H3;1-2H3/b11-6+;
InChIKeyZHGPDPYPAJJVNY-ICSBZGNSSA-N
MW304.40 g/mol
LogP3.93
Rot. Bonds5

About ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine

ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine (PubChem CID 144962807) has the molecular formula C16H27F3N2 and a molecular weight of 304.40 g/mol. Its IUPAC name is ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound Nameethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine
PubChem CID144962807
Molecular FormulaC16H27F3N2
Molecular Weight304.40 g/mol
Exact Mass304.21
IUPAC Nameethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine
SMILESC=C/C=C(\C=C)C(NC1CCN(C)CC1)C(F)(F)F.CC
InChIInChI=1S/C14H21F3N2.C2H6/c1-4-6-11(5-2)13(14(15,16)17)18-12-7-9-19(3)10-8-12;1-2/h4-6,12-13,18H,1-2,7-10H2,3H3;1-2H3/b11-6+;
InChIKeyZHGPDPYPAJJVNY-ICSBZGNSSA-N
XLogP3.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
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;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine?
The IUPAC name of ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine (CID 144962807) is ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine.
What is the SMILES notation for ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine?
The canonical SMILES for ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine is C=C/C=C(\C=C)C(NC1CCN(C)CC1)C(F)(F)F.CC.
What is the InChIKey of ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine?
The InChIKey is ZHGPDPYPAJJVNY-ICSBZGNSSA-N. The full InChI is InChI=1S/C14H21F3N2.C2H6/c1-4-6-11(5-2)13(14(15,16)17)18-12-7-9-19(3)10-8-12;1-2/h4-6,12-13,18H,1-2,7-10H2,3H3;1-2H3/b11-6+;.
What are the key properties of ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine?
ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine has a molecular weight of 304.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 144962807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).