(E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine

C23H28F2N2 — CID 142047645

IUPAC(E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine
SMILESCC(C)=C/C=C(C)/C(C)=N/N1CC=C(c2cccc(C(C)(F)F)c2)C=C1C
InChIInChI=1S/C23H28F2N2/c1-16(2)10-11-17(3)19(5)26-27-13-12-21(14-18(27)4)20-8-7-9-22(15-20)23(6,24)25/h7-12,14-15H,13H2,1-6H3/b17-11+,26-19+
InChIKeyXCVLBRWGTXMXFT-YVVVRAHLSA-N
MW370.49 g/mol
LogP6.69
Rot. Bonds5

About (E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine

(E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine (PubChem CID 142047645) has the molecular formula C23H28F2N2 and a molecular weight of 370.49 g/mol. Its IUPAC name is (E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine
PubChem CID142047645
Molecular FormulaC23H28F2N2
Molecular Weight370.49 g/mol
Exact Mass370.22
IUPAC Name(E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine
SMILESCC(C)=C/C=C(C)/C(C)=N/N1CC=C(c2cccc(C(C)(F)F)c2)C=C1C
InChIInChI=1S/C23H28F2N2/c1-16(2)10-11-17(3)19(5)26-27-13-12-21(14-18(27)4)20-8-7-9-22(15-20)23(6,24)25/h7-12,14-15H,13H2,1-6H3/b17-11+,26-19+
InChIKeyXCVLBRWGTXMXFT-YVVVRAHLSA-N
XLogP6.69
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine?
The IUPAC name of (E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine (CID 142047645) is (E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine.
What is the SMILES notation for (E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine?
The canonical SMILES for (E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine is CC(C)=C/C=C(C)/C(C)=N/N1CC=C(c2cccc(C(C)(F)F)c2)C=C1C.
What is the InChIKey of (E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine?
The InChIKey is XCVLBRWGTXMXFT-YVVVRAHLSA-N. The full InChI is InChI=1S/C23H28F2N2/c1-16(2)10-11-17(3)19(5)26-27-13-12-21(14-18(27)4)20-8-7-9-22(15-20)23(6,24)25/h7-12,14-15H,13H2,1-6H3/b17-11+,26-19+.
What are the key properties of (E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine?
(E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine has a molecular weight of 370.49 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine is sourced from PubChem (CID 142047645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).