(E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine

C21H30F4N2 — CID 129171318

IUPAC(E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine
SMILESCC/C=C/CC1CC(/C(=C/C=N/C)C(C)CF)=NC(/C=C(\C)C(F)(F)F)C1
InChIInChI=1S/C21H30F4N2/c1-5-6-7-8-17-12-18(11-16(3)21(23,24)25)27-20(13-17)19(9-10-26-4)15(2)14-22/h6-7,9-11,15,17-18H,5,8,12-14H2,1-4H3/b7-6+,16-11+,19-9+,26-10+
InChIKeyRYJMYXMIGKSSAF-WXVFCZJASA-N
MW386.48 g/mol
LogP6.30
Rot. Bonds8

About (E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine

(E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine (PubChem CID 129171318) has the molecular formula C21H30F4N2 and a molecular weight of 386.48 g/mol. Its IUPAC name is (E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine.

Molecular Properties

Compound Name(E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine
PubChem CID129171318
Molecular FormulaC21H30F4N2
Molecular Weight386.48 g/mol
Exact Mass386.23
IUPAC Name(E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine
SMILESCC/C=C/CC1CC(/C(=C/C=N/C)C(C)CF)=NC(/C=C(\C)C(F)(F)F)C1
InChIInChI=1S/C21H30F4N2/c1-5-6-7-8-17-12-18(11-16(3)21(23,24)25)27-20(13-17)19(9-10-26-4)15(2)14-22/h6-7,9-11,15,17-18H,5,8,12-14H2,1-4H3/b7-6+,16-11+,19-9+,26-10+
InChIKeyRYJMYXMIGKSSAF-WXVFCZJASA-N
XLogP6.30
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine?
The IUPAC name of (E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine (CID 129171318) is (E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine.
What is the SMILES notation for (E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine?
The canonical SMILES for (E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine is CC/C=C/CC1CC(/C(=C/C=N/C)C(C)CF)=NC(/C=C(\C)C(F)(F)F)C1.
What is the InChIKey of (E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine?
The InChIKey is RYJMYXMIGKSSAF-WXVFCZJASA-N. The full InChI is InChI=1S/C21H30F4N2/c1-5-6-7-8-17-12-18(11-16(3)21(23,24)25)27-20(13-17)19(9-10-26-4)15(2)14-22/h6-7,9-11,15,17-18H,5,8,12-14H2,1-4H3/b7-6+,16-11+,19-9+,26-10+.
What are the key properties of (E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine?
(E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine has a molecular weight of 386.48 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-fluoro-N,4-dimethyl-3-[4-[(E)-pent-2-enyl]-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,3,4,5-tetrahydropyridin-6-yl]pent-2-en-1-imine is sourced from PubChem (CID 129171318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).