(1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine

C20H27F2N3 — CID 138711347

IUPAC(1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine
SMILESC=C/C=C(F)\C(F)=C/CNC(/C=C/NC)=C/C=C(\C)C1=CCCNC1
InChIInChI=1S/C20H27F2N3/c1-4-6-19(21)20(22)11-14-25-18(10-13-23-3)9-8-16(2)17-7-5-12-24-15-17/h4,6-11,13,23-25H,1,5,12,14-15H2,2-3H3/b13-10+,16-8+,18-9+,19-6+,20-11+
InChIKeyJUKSNSVMOKRGJG-CPJNAHASSA-N
MW347.45 g/mol
LogP3.95
Rot. Bonds9

About (1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine

(1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine (PubChem CID 138711347) has the molecular formula C20H27F2N3 and a molecular weight of 347.45 g/mol. Its IUPAC name is (1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine.

Molecular Properties

Compound Name(1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine
PubChem CID138711347
Molecular FormulaC20H27F2N3
Molecular Weight347.45 g/mol
Exact Mass347.22
IUPAC Name(1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine
SMILESC=C/C=C(F)\C(F)=C/CNC(/C=C/NC)=C/C=C(\C)C1=CCCNC1
InChIInChI=1S/C20H27F2N3/c1-4-6-19(21)20(22)11-14-25-18(10-13-23-3)9-8-16(2)17-7-5-12-24-15-17/h4,6-11,13,23-25H,1,5,12,14-15H2,2-3H3/b13-10+,16-8+,18-9+,19-6+,20-11+
InChIKeyJUKSNSVMOKRGJG-CPJNAHASSA-N
XLogP3.95
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine?
The IUPAC name of (1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine (CID 138711347) is (1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine.
What is the SMILES notation for (1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine?
The canonical SMILES for (1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine is C=C/C=C(F)\C(F)=C/CNC(/C=C/NC)=C/C=C(\C)C1=CCCNC1.
What is the InChIKey of (1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine?
The InChIKey is JUKSNSVMOKRGJG-CPJNAHASSA-N. The full InChI is InChI=1S/C20H27F2N3/c1-4-6-19(21)20(22)11-14-25-18(10-13-23-3)9-8-16(2)17-7-5-12-24-15-17/h4,6-11,13,23-25H,1,5,12,14-15H2,2-3H3/b13-10+,16-8+,18-9+,19-6+,20-11+.
What are the key properties of (1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine?
(1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine has a molecular weight of 347.45 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine is sourced from PubChem (CID 138711347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).