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

C32H50F2N2 — CID 142047644

IUPAC(E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine;ethane;ethene;propane
SMILESC=C.C=C.CC.CC(C)=C/C=C(C)/C(C)=N/N1CC=C(c2cccc(C(C)(F)F)c2)C=C1C.CCC
InChIInChI=1S/C23H28F2N2.C3H8.C2H6.2C2H4/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;1-3-2;3*1-2/h7-12,14-15H,13H2,1-6H3;3H2,1-2H3;1-2H3;2*1-2H2/b17-11+,26-19+;;;;
InChIKeyBOBWFUBYMSONPC-KVULOBHISA-N
MW500.76 g/mol
LogP10.74
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;ethane;ethene;propane

(E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine;ethane;ethene;propane (PubChem CID 142047644) has the molecular formula C32H50F2N2 and a molecular weight of 500.76 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;ethane;ethene;propane.

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;ethane;ethene;propane
PubChem CID142047644
Molecular FormulaC32H50F2N2
Molecular Weight500.76 g/mol
Exact Mass500.39
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;ethane;ethene;propane
SMILESC=C.C=C.CC.CC(C)=C/C=C(C)/C(C)=N/N1CC=C(c2cccc(C(C)(F)F)c2)C=C1C.CCC
InChIInChI=1S/C23H28F2N2.C3H8.C2H6.2C2H4/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;1-3-2;3*1-2/h7-12,14-15H,13H2,1-6H3;3H2,1-2H3;1-2H3;2*1-2H2/b17-11+,26-19+;;;;
InChIKeyBOBWFUBYMSONPC-KVULOBHISA-N
XLogP10.74
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 510.74
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]methanamine
CID 5970842
3-(4-Fluoro-3-methylphenyl)-1-methyl-6-methylidene-5-propan-2-ylpyridazine
CID 123788430
(1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine
CID 138698934
(1E,3Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-3-(but-1-enyliminomethyl)-N-ethenyl-2-methylpenta-1,3-dien-1-amine
CID 169912358
2-Cyclohexa-1,5-dien-1-yl-3-ethenyl-4-(1-fluoropropyl)-5-phenyl-3,4-dihydropyrazole
CID 172578677
N-(1-ethyl-3,5-dimethyl-2,6-dimethylidenepyrimidin-4-yl)-1-[3-(trifluoromethyl)phenyl]propan-2-imine
CID 173772984
N-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]methanamine
CID 290939
(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
(6Z)-3-[bis(4-fluorophenyl)methyl]-1-[3-(5-cyclobutyl-2-fluorophenyl)propyl]-6-propylidenepyridazine
CID 143692665
1,3-diethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine
CID 152274819
5-Ethyl-1,3-dimethyl-6-methylidene-4-(4-methylphenyl)pyridazine
CID 20601368
Ethane;5-ethyl-1,3-dimethyl-6-methylidene-4-(4-methylphenyl)pyridazine
CID 90913476

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;ethane;ethene;propane?
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;ethane;ethene;propane (CID 142047644) is (E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine;ethane;ethene;propane.
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;ethane;ethene;propane?
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;ethane;ethene;propane is C=C.C=C.CC.CC(C)=C/C=C(C)/C(C)=N/N1CC=C(c2cccc(C(C)(F)F)c2)C=C1C.CCC.
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;ethane;ethene;propane?
The InChIKey is BOBWFUBYMSONPC-KVULOBHISA-N. The full InChI is InChI=1S/C23H28F2N2.C3H8.C2H6.2C2H4/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;1-3-2;3*1-2/h7-12,14-15H,13H2,1-6H3;3H2,1-2H3;1-2H3;2*1-2H2/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;ethane;ethene;propane?
(E,3E)-N-[4-[3-(1,1-difluoroethyl)phenyl]-6-methyl-2H-pyridin-1-yl]-3,6-dimethylhepta-3,5-dien-2-imine;ethane;ethene;propane has a molecular weight of 500.76 g/mol, XLogP of 10.74, 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;ethane;ethene;propane is sourced from PubChem (CID 142047644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).